MetaboLightsapplication/xmlftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/m_MTBLS15015_LC-MS_alternating_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/a_MTBLS15015_LC-MS_alternating_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/s_MTBLS15015.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/i_Investigation.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/XYK1.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/XYK4.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/XYK2.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/Blank3.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/Dose2.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/Dose3.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/Blank1.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/XYK3.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/XYK5.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/Dose1.zipftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015/FILES/Blank2.zipprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15015<p>The metabolites were identified by accuracy mass (mass tolerance &lt; 10 ppm) and MS/MS data (mass tolerance &lt; 0.02Da) which were matched with HMDB, massbank and other public databases and our self-built metabolite standard library. </p>MetaboLightsPublicLiquid Chromatography MS - alternating - reverse-phase<p>Metabolomics profiling was analyzed using a UPLC-ESI-Q-Orbitrap-MS system &nbsp;coupled with Q-Exactive.</p>Xiaoyukang Capsules Promote Hematoma Absorption and Alleviate Neuronal Apoptosis via the Sema3A/NRP1-PI3K/AKT Signaling Axis in Rats with Intracerebral Hemorrhage.Qinghai universityChuxiu Mapharmacodynamic materialSerummass spectrometry assay<p>100 µL sample was thoroughly mixed with 400 µL of cold methanol acetonitrile (v/v, 1:1) via vortexing. And then the mixture were processed with sonication for 1 h in ice baths. The mixture was then incubated at -20°C for 1 h, and centrifuged at 4 °C for 20 minutes with a speed of 14, 000 g. The supernatants were then harvested and dried under vacuum LC-MS analysis.</p>pharmacodynamic materialRattus norvegicushttps://www.ebi.ac.uk/metabolights/MTBLS15015Wang Yafeng. Qinghai University. wyf8289@163.com.Chuxiu Ma. Qinghai university. 757146139@qq.com.<p>The raw MS data were processed using MS-DIAL for peak alignment, retention time correction and peak area extraction.</p>Dose757146139@qq.com<p>An ICH rat model was established via type VII collagenase induction. At 24 h after modeling, rats were administrated with medium-dose (324 mg/kg) and high-dose (648 mg/kg) XYKC, as well as edaravone injection serving as the positive control.</p>Metabolomicspharmacodynamic materialMetabolomicsuntargeted analysisRattus norvegicusShimadzu Nexera UHPLC systemSerumexperimental blankIntracerebral hemorrhageuntargeted metabolite profilingApoptosisQ Exactivepharmacodynamic materialMetabolomicsuntargeted analysisRattus norvegicusShimadzu Nexera UHPLC systemSerumexperimental blankIntracerebral hemorrhageuntargeted metabolite profilingApoptosisQ Exactive<p>The HESI source conditions were set as follows: Spray Voltage: 3.8kv (positive) and 3.2kv (negative) ; Capillary Temperature:320°C; Sheath Gas (nitrogen) flow: 30 arb (arbitrary units); Aux Gas flow: 5 arb; Probe Heater Temp: 350 °C; S-Lens RF Level:50. The instrument was set to acquire over the m/z range 70-1050 Da for full MS. The full MS scans were acquired at a resolution of 70,000 at m/z 200, and 17,500 at m/z 200 for MS/MS scan. The maximum injection time was set to for 100 ms for MS and 50 ms for MS/MS. The isolation window for MS2 was set to 2 m/z and the normalized collision energy (stepped) was set as 20, 30 and 40 for fragmentation.</p>2-Chloro-N-(2-hydroxyphenyl)nicotinamideMono-O-methylcurvulinic acid5-[(2,6-Dimethylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiolSchaftosideIle-ThrDeoxynivalenol 3-glucoside(2E)-4-Hydroxynon-2-enoic acidDihydroterrecyclic acidPiceatannol1-O-(3-Hydroxy-4,5-dimethoxybenzoyl)hexopyranosePyrrole-3,4-dicarboxylic acidCinchoninic acid, 6-fluoro-2-phenyl-NCGC00381308-016-(1,2-Dihydroxy-2-phenylethyl)-5-hydroxy-5,6-dihydropyran-2-oneDHBOA-GlcButamifos11-Methoxycurvularin2-(4a,9,10a-Trihydroxy-5,10-diketo-1-methyl-3,4-dihydro-1H-benz[g]isochromen-3-yl)acetic acid(-)-Syringaresinol-4-O-.beta.-D-glucopyranosideEthyl gallate3-(4-(.beta.-D-Glucopyranosyloxy)phenyl)propanoic acidDihydrokaempferolD-GlycerateValdecoxibBindoneScopoletin7-Oxo-15-hydroxydehydroabietic acidAsperuloside4-Hydroxylauric acidD-PsicoseDye X-25377-20Citrusin VHypolideLiguiritigenin-7-O-beta-D-apiosyl-4'-O-beta-D-glucosidePagoside(4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid3-Hydroxypalmitic acid.alpha.-CEHC14-O-Acetyldaunomycinone12-hydroxydodec-3-enoic acidSulfisomidin9-cis-Retinoic acid2-Carboxythieno[3,2-b]benzothiopheneMethyl 1,4-dihydroxy-5'-(2-methoxy-2-oxoethyl)-2'-methyl-3-oxospiro[indene-2,3'-oxolane]-1-carboxylateMethyl hydrogen azelateCalceolarioside APhomopsin ALusitanicoside3-MethoxytyrosineMevalonic acidXylopic acidQuercinitol1-(Hexopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl 4-hydroxybenzoateMethyl rosmarinate4-MethylcatecholMussaenosidic acidMMV6890293-(4-Isopropoxyphenyl)propanoic acidNCGC00380281-01gamma-Glutamylphenylalanine3-IsomangostinN-(1H-Indol-3-ylacetyl)glycinePro-Glu3-(4-Hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acidLimicanBenzenepropanoic acid, 4-hydroxy-10-Undecenoic acidAlisol a 24-acetate3-Methylpyrrole-2,4-dicarboxylic Acid(1-Acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoateN,n-diethyl-4-hydroxybenzamide6-Hydroxy-4'-methoxyflavoneDianthosaponin C2,6,11-Octadecatrienoic acid, 18-(2,6-dioxo-4-piperidinyl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-Ursodeoxycholic acid 3-sulfate(S)-Malate(2E,4E)-5-(3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acidVanillic acid3-hydroxy-4-(succin-2-yl)-caryolane delta-lactoneo-Vanillic acid1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.,19.Xi.,20.Xi.)-3-((6-Deoxyhexopyranosyl)oxy)-27-hydroxy-27,28-dioxours-12-en-28-yl)-6-O-hexopyranosylhexopyranoseAcerogenin GAtractylenolide iiiBrassylic acidN-(2-Hydroxy-3-phenylpropanoyl)-N-methylvalylproline3-Dehydroquinic acidQuercetin-3-o-glucosideNaringin4,5-Dihydroxyphthalic acidHederoside FChenodeoxycholic acid6'-O--D-ApiofuranosylswerosideHis-His3-Hydroxybenzoic acidEthyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranosideBenzoic acid + 2O, O-HexDianisalacetone3,4-DihydroxyacetophenoneImidazole, 2-bromo-4,5-diphenyl-Ile-GluD-myo-Inositol-1,3-diphosphate6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarboxylic acidDL-3,4-Dihydroxyphenyl glycol(2E,4E)-5-(6-((.beta.-D-Glucopyranosyloxy)methyl)-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acidAverantinL-Hydroxylysine2-Methoxydihydrocinnamic acidGln-Tyr3-[(Acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidEstrone sulfateMonoethyl phthalateUralenneoside12-Deoxyphorbol 13-laurateLicoricesaponin B22-Oxocyclohexanepropanoic acidascr#17OrantinibCyasteroneOligomycin A5-Phenylvaleric acidHPOBFA 18:2+2oCandesartanH-gamma-glu-phe-oh3,5-Di-tert-butyl-4-hydroxybenzoic acidOleanolic acid6-{[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)anilino]carbonyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid(-)-Jasmonic acid3-Oxostearic acidDihydroartemisinic acidgamma-GlutamylleucineGibberellin A7FA 18:2+3oD-(+)-Trehalose2-[5-[2-[2-[5-(2-Hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid(2E,4E)-12-Hydroxy-3,5,7-trimethyl-13-methyloltetradeca-2,4-dienedioic acid9-HpOTrESantonox1H-Benzimidazole, 6-nitro-2-(4-thiazolyl)-2-[7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-2-isoquinolyl]-5-guanidinovaleric acidPeruvic acid4-Carbomethoxy-2,6-dinitrophenolLupuloneN2-(tert-Butoxycarbonyl)-N6-(trifluoroacetyl)lysineCyclopeptineBenzoic acid, o-(phenacylthio)-(19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate23-Hydroxytormentic acidL-Tartaric acid13,14-Dihydro-15-ketotetranorprostaglandin E2Lecocarpinolide H(R)-3-(3,4-Dihydroxyphenyl)lactate1-Ethyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acidUSF-406 BSalicylic acid beta-D-glucosideIsosafrole4-(5-Oxazolyl)benzoic acid(Z)-2-.beta.-D-Glucopyranosyloxy-4-methoxycinnamic acidEthyl p-coumarate4-[3-(3,4-Dihydroxyphenyl)acryloyloxy]-2,3-dihydroxy-2-methylbutyric acidATPO2-(3-Carboxy-4-chloro-phenyl)-1,3-diketo-isoindoline-5-carboxylic acidCitric acidAromadendrin 6-C-glucosideLys-Arg3-O-Feruloylquinic acid2-Hydroxy-1,8-cineole glucosideMethyl 4,6-dihydroxy-2,3-dimethylbenzoateProtogenkwanin 4'-glucosideVerbascosideMethyl 4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2,4-dimethoxybutanoate5-(1,1-Dimethylallyl)-2-hydroxy-4-methoxybenzaldehydeDL-3-Phenyllactic acid3-[(1E,3E)-Hepta-1,3-dienyl]glutaric acidACPDMedicagenic acid2-Acrylamidosuccinic acidEGLU1,4-cyclohexanedicarboxylic acidRhinocerotinoic acidChenodeoxycholate5-MethoxytryptophanTrichodermamide C(E)-4-[(9b-Hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl)oxy]-4-oxobut-2-enoic acidCytosine-5-carboxylic acid3-(4-tert-Butylphenyl)-4-[(E)-[4-(methylthio)benzylidene]amino]-1H-1,2,4-triazole-5-thionePhytolaccinic acid(Z)-6,9,10-Trihydroxyoctadec-7-enoic acid3,5-Digalloylquinic acid3,6-Diphenylcyclohexane-1,2-diyl diacetateEsculetintrans,trans-Muconic acidD-(+)-Ribono-1,4-lactone6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid6-HydroxycoumarinMet-PheBenzyl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)hexopyranoside1-Salicylate glucuronide4-FormylphenolHydroquinoneSalviaflaside4-Hydroxy-3-(3-methylbut-2-enyl)benzoic acid2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acidIsoliquiritigenAsperosaponin vi5-glc tricinN-(3,6-Dihydroxy-5-methoxy-7-methyl-4-oxo-4H-chromen-2-yl)alanineAscochlorin8-CyclopentyltheophyllineAsiatic acid7-Hydroxy-9,10,14-trimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-oneEntecavir(.+/-.)-Vestitol3-Hydroxystearic acidBenzoylmalic acid2-Hydroxy-6-methylpyridine-4-carboxylic acidSibiricose A56H-[1,3]Thiazocino[2,3-f]purine-2,4(1H,3H)-dione, 7,8,9,10-tetrahydro-1-methyl-Rumenic acidCholan-24-oic acid, 3,7,12-trihydroxy-Lactobionic acid1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one5-[2-[(E)-4-Carboxybut-1-enyl]-6-hydroxy-4-methoxybenzoyl]oxyhexanoic acid3-Chloro-6-nitrocarbazole2-Hexylglutaric acid2,3-Dihydroquercetin-3-O-xylosideOfloxacin4-(Phenylthio)benzoic acid2-Hydroxy-5'-keto-1',4,4'a-trimethyl-4-vinyl-spiro[cyclopentane-1,6'-decalin]-1'-carboxylic acidCyproteroneAlisol A(2R)-2-(.beta.-D-Glucopyranosyloxy)-2-phenylacetamide3-Allyl-5-isobutylhydantoin3-(1H-benzimidazol-2-yl)-2H-indazole9,10-DiHOME2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosideTrimethylpyroracemic acid5,7-Dihydroxy-4-methylcoumarin-3-acetic acid4-Hydroxyisophthalic acidLicochalcone A4-(Boc)benzoic acidBenzenesulfonic acidPhomosine DPhlorinML-179Preleptospermone4-Acetyl-3-hydroxy-5-methylphenyl .beta.-D-glucopyranosideDihydroplumericinic acidHexylsuccinic acid(3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranosideCeanothic acid8-Amino-7-oxononanoic acidIsokaempferide5,4'-Dihydroxyflavone2-[2-[(E)-(Isonicotinoylhydrazono)methyl]phenoxy]acetic acid9-.beta.-D-RibofuranosylxanthineN-Isobutyloxamic acid[8]-GingerolSpirodionic acidGanoderic acid A(2-Formyl-4-methoxyphenoxy)acetic acidTrinexapacFasciculol C4-O-p-Coumaroylquinic acidCAPSO11-Dehydrothromboxane B3(3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acidFraxidinPyrrole-2-carboxylic acidCAY106033-hydroxy-6,7,8,9-tetrahydrobenzocyclohepten-5-oneGentisic acidRibetril DProtosappanin b1,5-GluconolactoneViolaceol I9-Hydroxynonanoic acidIsoliquiritin3-(2-(.beta.-D-Glucopyranosyloxy)-3-hydroxyphenyl)propanoic acidSecoisolariciresinolAmygdalinParvisoflavone B1-Naphthalenepentanoic acid, 5-carboxy-1,2,3,4,4a,7,8,8a-octahydro-7-hydroxy-.beta.,1,2,4a-tetramethyl-1H-1,4-Benzodiazepine-2,5-dione, 3-benzyl-3,4-dihydro-, L-Methyl 7-hydroxycoumarin-4-acetate12,15-Octadecadienoic acid, 7,9,10-trihydroxy-8-HDoHE2-[4-(Trifluoromethoxy)phenyl]cyclopropanecarboxylic acid3-(1H-Benzimidazol-2-yl)propanohydrazide(z)-3-hydroxyhexadec-7-enoic acid (nmr)9(S)-HOTrE3-Hydroxy-7,8,2',3'-tetramethoxyflavone4-Ethyl-5-methyl-2-(2H-tetrazol-5-yl)-3-pyrazolin-3-one[(3R,4S,8aS)-2-Acetyloxy-3,8-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-hydroxybenzoate9-Octadecenoic acid, 5,8,11-trihydroxy-3-hydroxy-nonanoic acidCJ 205565'-Fluoro-2'-hydroxy-4-methylchalcone3-(2-Bornyloxycarbonyl)-3-hydroxyglutaric acid1-Formylproline13,14-Dehydro-15-cyclohexylcarbaprostacyclinAsn-Trp2-((6-O-.beta.-D-Glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-2-phenylacetamideChorismic acid6,6'-Methylenebis(2,4-di-tert-butylphenol)1,2-Bis(2-benzimidazolyl)ethanol(.+/-.)20-HDoHECaffeic acid hexosideGalbanic acidRheinNCGC00347571-02Dehydrologanin4,4,7a-Trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acidL-Kynurenine2,4-Bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylic acidAcid thyroliberin5Z,8Z,14Z-Eicosatrienoic acid1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid4-[(E)-3-Methoxyprop-1-enyl]pyrocatecholCimicifuga acid AL-CystineLPC 16:0CurvularinArillatose BRosmic acid2-Phenylbutyric acid(9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acidDendocarbin M3,2-Cresotic acidCyanuric acidCaspase-3/7 Inhibitor I3-Hydroxylup-20(29)-ene-23,27,28-trioic acid12(S)-Hydroxy-16-heptadecynoic acidBrazilinAdipic acid3,19-Dihydroxyurs-12-ene-23,28-dioic acid7.alpha.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol glucuronideAcetylsyringic acidp-Toluenesulfonic acidPelanserinGlycan 1,4-D-XylobioseDehydrotumulosic acid2,4-Octadienedioic acid, 3,5,7-trimethyl-2-(2,3-Dihydro-1H-inden-5-yloxy)propanoic acidO-DesmethylastemizoleHymeglusinTrachelosperogenin A1Ncgc00169736-02!(3r,5r)-3,4,5-tris[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid1-Linoleoyl-sn-glycero-3-phosphorylcholine4,7-Dioxaoctanoic acid1-methylpseudouridine3,6-Ditert-butyl-1,2-benzenediol(5-Benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoateRoccellic acid4-Formyl-2-hydroxybenzoic acid5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehydeCatechinPhthalanilic acid, 2',6'-dimethyl-Ftaxilide(4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid3-(p-Tolyl)oxirane-2-carboxylic acid3-Furanacetic acid, tetrahydro-2,5-dioxo-Diethyl phosphateEnalaprilat tert-butyl esterHydrocinnamic acid, o-hydroxy-8-Cinnamoyl-5,7-dihydroxy-2,2,6-trimethylchromene4-Keto-8-methoxy-1H-quinoline-2-carboxylic acid20-Carboxyarachidonic acidDaunomycinoneAsp-Leu3-Hydroxyphenylacetic acidGnaphaliinN-Acetyl-L-phenylalanine2-Hydroxy-4-methoxybenzaldehyde9-(1,3-Dihydroxy-3-methylbutyl)-3a,6-dihydroxy-4-methoxy-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-oneGly-Pro-Arg-Pro-amide3-(3-(.beta.-D-Glucopyranosyloxy)-2-hydroxyphenyl)propanoic acid5-Fluoro-Amb-PicaJWH 398 N-pentanoic acid metaboliteCurculigosideD-CPP-ene3-(7-Methoxy-1,3-benzodioxol-5-yl)phenolMCULE-35913872074,5-Diphenyl-2-methylimidazole3-Hydroxy-2-methylbutanoic acidMono-2-ethylhexyl phthalateCefadroxil5-Feruloylquinic acidAndrastin dBarlerin11(12)-EpETE4-(Acetylmethylamino)benzoic acid12-Hydroxylauric acidHomolevulinic acidPyroGlu-Val2-(3-Methylbenzyl)succinic acid4-(.beta.-D-Glucopyranosyloxy)benzeneacetic acid6:3+6O fatty acyl hexosideAsebotinMelezitosebeta-GlucogallinNalidixic acidGlucoluteolin2'-Hydroxy-6'-methoxyacetophenoneMCULE-7407861812Tyrphostin 53Robustaside D4-Vinylphenol9-HODEHederacoside cFormononetinEthyl .beta.-D-Glucuronide3-Phosphonopropanoic acid3-Carbomethoxy-3-hydroxyglutaric acid2,6-Heptadienoic acid, 6-(1-hydroxy-4-methyl-3-cyclohexen-1-yl)-2-methyl-3-Methylglutaric acidL-Tyrosine, O-(1,1-dimethylethyl)-ABT-869(+)-trans-C75N-(5-Chloro-2-hydroxyphenyl)piperidine-4-carboxamideRoyal jelly acid11-Hydroxyundecanoic acidGabapentin related compound E5-(Trifluoromethyl)thiophen-3-ol5-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 6-O-(3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)hexopyranosideCynarin7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-oneLuteolin1,2,3,4,6-Pentagalloyl .beta.-D-glucoseSempervirine(3.beta.,5.xi.,9.xi.)-3,6,19-Trihydroxyurs-12-en-28-oic acidLevulinic acid1,3-Dimethyl-2-hydroxythioxanthone4-Oxododecanedioic acidFlufenamic acidTryptophanAB-PINACA pentanoic acid metabolite5-Nitro-2-(2-pyridyl)benzimidazole(3Z)-3-[4-(Dimethylamino)benzylidene]-1,3-dihydro-2H-indol-2-one5-Methoxysalicylic acid2,3-Dihydroxy-4-methoxybenzoic acid2-[(2-Ethylbutanoyl)amino]-4,5-dimethoxybenzoic acidN-Phenylacetylaspartic acidMethyl 4-formyl-3-hydroxy-2-naphthoate(2E)-5-(4-(Carboxymethyl)-4-(methoxycarbonyl)-3-methyl-6-methylidene-2-oxooctahydro-1-benzofuran-5-yl)-3-methylpent-2-enoic acidSCHEMBL199991368-Methoxy-2,3-dimethylol-1-(3,4,5-trimethoxyphenyl)tetralin-6,7-diolMycophenolic acid phenolic .beta.-D-glucosideQuisinostatAldosterone1,3,6-TrigalloylglucoseHortensin12-Methoxycarnosic acid2-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propionic acidMedicagenic acid base -H2O + O-HexAN-fructosyl isoleucineN-Phenylacetyl-L-prolylglycine ethyl ester6,10-Dodecadien-4-one, 5-(acetyloxy)-12-(2,6-dihydroxy-4-methylphenyl)-2,6,10-trimethyl-(9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acidPropylurofuranic acidPro-Asp3-Hydroxyphthalic anhydrideIrbesartan[3-Me-His2] TRHPentalenolactone DMEGxp0_001059Mildronate(-)-11-Nor-9-carboxy-.DELTA.9-THC2-(8-Hydroxy-4a,8-dimethyldecalin-2-yl)acrylic acid4-(prop-2-en-1-yl)benzene-1,2-diol1H-Isoindole-1,3(2H)-dione, 2-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)amino]-3-Methyl-4-pentenoic acid1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acidScaposin4-Cyclohexyl-m-cresol1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-6-yl)hexitolLeucineEmersol 143.alpha.,4-Dihydroxybenzenebutanoic acidHis-Asp5,7-dihydroxy-2'-methoxyflavoneLaurylsulfuric acidPerillic acidEthyl 3,4-dihydroxybenzoateAurantio-obtusinBaicalinCorylifolinin2-Hydroxymyristic acidNicotiflorin12-[13-Carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid4,5-Di-O-caffeoylquinic acid methyl ester4H-1,4-Benzoxazine-4-acetic acid, 2,3-dihydro-6-methyl-3-oxo-Mevinic acid3-Oxofusidic acidValine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester2-Acetylresorcinol1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)hexitolQ63392268XylitolLactoseBenzoylpaeoniflorinEstrone-3-glucuronidePicraquassioside A3,11,20-Trihydroxypregn-8-ene-4-carboxylic acid.beta.-GentiobioseLicoagroside BL-(-)-3-Phenyllactic acidMaslic acidN-Acetyl-D-norleucine6beta-Hydroxyasiatic acidN-((7E,11Z)-6,13,14-Trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1,17-dioxo-2,3,3a,6,6a,9,10,13,14,15,16,17-dodecahydro-1H-cyclotrideca[d]isoindol-15-yl)acetamideDeoxyloganic acid tetraacetateMethylcarbamyl PAF C-8CHEMBL2326941Ramipril3,3-Dimethylglutaric acidTsugaric acid aFlavoglaucinDeoxyinosinecis-MelilotosideCimicifugic acid KHelicidN-1H-Benzimidazol-2-yl-3-cyanobenzamideAntibiotic TAN 1446A4-DeoxyphloridzinMangostineN-acetyl-dl-glutamic acidO-Succinyl-L-homoserineGlabridin3,4-Dihydroxy-5-(4-hydroxy-3-ketoisoindolin-1-yl)benzaldehydeJunipediol A 8-glucosideDisaccharides ((2Methyl-Hex)-Pen)Medica 16Centrolobol6a,9-Dihydroxy-2-(3-hydroxyprop-1-en-2-yl)-8-methoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-oneSalvianolic acid bL-ProlinePhenolOctadecanedioic acidPheophorbide aSyringic acid1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diolMesaconic acid(2Z)-2-(.beta.-D-Glucopyranosyloxy)-3-phenyl-2-propenoic acidNeochlorogenic acidN-{4-[(Cyclopropylamino)sulfonyl]phenyl}acetamide6-Methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acidTazarotenic acid[6,10a-Dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate(3.beta.,5.Xi.,9.Xi.,18.Xi.)-3,19-Dihydroxyurs-12-ene-24,28-dioic acid(5.xi.,9.xi.,18.xi.)-6-Hydroxy-3-oxolup-20(29)-en-28-oic acidCHEMBL1616521Benzoic acid, p-cyclobutanecarboxamido-6,8-Difluoro-7-hydroxy-4-methylcumarinTerragine EMitoglitazone(3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl hexopyranosideHypocrellin BOxiraneoctanoic acid, .eta.-hydroxy-3-octyl-2-(6-Hydroxy-2-keto-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)acrylic acidIsopropyl m-hydroxybenzoateGlutaric acid.beta.-D-AlloseMenthyl salicylateAsterric acidLicorisoflavan AXanthydrolC18(Plasm)-22:6 PE1-O-(2,3,19,23-Tetrahydroxy-23,28-dioxours-12-en-28-yl)hexopyranose3-(Hepta-1,3-dienyl)adipic acid7-Acetyl-3,8-dihydroxy-6-methylnaphthalen-1-yl .beta.-D-glucopyranoside4-PropylphenolGinkgolide CIsorosmanolMiglitol(3E)-4-((1S)-1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl .beta.-D-glucopyranosidePropan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranosideJWH 081 N-pentanoic acid metabolite3-Glucosyliriflophenone.beta.-L-Fructofuranosyl 6-O-(4-hydroxy-3-methoxybenzoyl)-.alpha.-D-glucopyranosideN-Acetylnorfloxacin2-Methylglutaric acidLicoricesaponin g28-O-4-Hydroxycinnamoylharpagide3-Chloro-5-methylpyrocatecholOchromycinoneIsoacteoside5-Methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acidQuinolactacin BMadecassic acidMethionine, N-(3-carboxy-1-oxopropyl)-2-Hydroxypalmitic acid(+)-Abscisic acidChelidonic acidDuphadin8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-olLevulose8-Hydroxypinoresinol 4'-O-.beta.-D-glucopyranoside1-(2-Carboxyethyl)uracilTWS 119(2E,4E)-7,12-Dihydroxy-3,5,7-trimethyl-13-methyloltetradeca-2,4-dienedioic acidQuillaic acid4-[4-(4-Methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-1,3-benzenediolp-Hydroxyphenyllactic acidDoxorubicin2-Methyl-3-[(tetrahydro-2-furanylcarbonyl)amino]benzoic acid3-Oxocholic acid6-O-.beta.-D-Glucopyranosyl-1-O-((3.beta.,5.xi.,9.xi.)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl)-.beta.-D-glucopyranose4-Methoxycinnamic acidClusiacyclol A5-(4-Carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acidButin1-(3,4-Dihydroxyphenyl)-1,2-dihydro-6,7-dihydroxy-2,3-naphthalenedicarboxylic acidDasatinibHexadecanedioic acidPseudoplacodiolic acidLoganinIsomajdineRubinaphthin AXylose(2-Butoxyethoxy)acetic acidGarbanzol(E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acidPI-103Isovanillic acid(6E)-8-Methyl-6-nonenoic acid2-(4-Nitrophenyl)indole3-Hydroxymyristic acidD-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]-1,2-Benzenediol, 4-[2-(2-pyrimidinylamino)-4-thiazolyl]-4-Formyl-3-methoxyphenolIsopentenyladenineEthyl 3-formyl-1H-indole-2-carboxylateOnonin(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid2-Aminoethylphosphonic acid3,4-DihydroxybenzaldehydeLiquiritinMordant Yellow 16-Fluoro-1,2,3,4-tetrahydrocarbazole2-Hydroxy-5-sulfonicotinic acid3-(N-Maleimidopropionyl)biocytinMethyl (3R,4R,5R)-3,4-dihydroxy-5-((2-O-((2E)-3-phenylprop-2-enoyl)-.beta.-D-glucopyranosyl)oxy)cyclohex-1-ene-1-carboxylateSuberylglycineFA 18:0+2O+SO46-(Hydroxymethyl)pyridin-3-oldl-Ligustiphenol2H-1,4-Benzoxazine-2-acetic acid, 3,4-dihydro-3-oxo-3,5-Dihydroxycapric acidFumaric acidL-DopaDihydroconiferyl alcohol4-O-Methylgallic acid(2R,3S)-3-IsopropylmalateTG100-1158,11-Eicosadiynoic acid1-Phenol-2-sulfonic acid, 4-formyl-gamma-GlutamyltyrosineZanamivirgamma-l-glutamyl-l-valine2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acidProhexadioneThyroxine glucuronidePlatanic acidPorphyrilic acidNaloxone N-oxideLPC 18:39-Glyceryloxy-9-ketopelargonic acid2-(2-Carbomethoxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoic acidTaurocholic acid2-Isopropylmalic acidLPC 18:1CAY104295,5'-(4-Tetradecene-1,4-diyl)bis[1,3-benzenediol]3-o-acetyl-16alpha-hydroxytrametenolic acid3-(2-Nitro-1-propenyl)indoleMethyl 5-O-caffeoylquinate2,7-Dihydroxy-8-(5-hydroxy-7-isopropyl-3-keto-4-methyloct-7-enyl)-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid1-O-Caffeoylquinic acid5-Carboxymellein4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid3,3'-Di-tert-butyl-5,5'-dimethoxybiphenyl-2,2'-diolHydroxygardnutineHelixinSweroside3-[(3-Nitrophenyl)sulfamoyl]-2-thenoic acid5-Chloro-N-(3-cyanophenyl)-2-hydroxybenzamide1-(3,5-Dimethylisoxazol-4-yl)sulfonylisonipecotic acid(6E,10Z,14E)-2-Keto-6,14-dimethyl-3-methylene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acidSuberic acidNCGC00169221-013a,6-Dihydroxy-9-(3-hydroxy-3-methylbutyl)-4-methoxy-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one2,4-Tetradecadienedioic acid, 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-, 14-methyl esterOlmesartan medoxomilAltamisic acidCumaroylspermidine3-Methoxycarbonylbenzeneboronic acidIndigoticoside A2-cis-4-trans-Abscisic acid2-Glucosyloxy-4-methoxycinnamic acid7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid(.+/-.)-WillardiineTrehalose, 6-(dihydrogen phosphate)FA 18:3+2oAcetovanillone primeverosideMiraseePimelic acidVerbasosideVal-AspKaempferol 3-glucoside 7-rhamnoside17:0 Lyso PC5-DeoxyluteolinSydonic acidHydroheptelidic acidThr-GluPidolic acidIsochlorogenic acid bLY 404039ML-099Zizybeoside INeobavaisoflavone6-Hydroxy-6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methylenanthic acid(E)-5-(3-Hydroxy-2,3-dimethylnorbornan-2-yl)-2-methylpent-2-enoic acidOseltamivir acid3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-[(E)-styryl]benzoic acidPrasterone3-methyl-2-oxobutyric acid6-[(E)-But-2-en-2-yl]-4-[6-[(Z)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyl]oxy-2-hydroxy-3-methylbenzoic acidPruninA-674563Hesperetin7-(.alpha.-Anilinobenzyl)-8-quinolinolCedrinCaffeoyl quinic acidSecologanoside(2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranosideChenodeoxycholic acid 24-acyl-.beta.-D-glucuronideSalicyl glucuronide4-(3,6-Dihydroxy-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxyphenyl hexopyranosideCardamoninGlyasperin D7-Hydroxy-4-((3Z)-5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidenedecahydronaphthalen-2-yl 6-O-(carboxyacetyl)hexopyranoside1-(3-Furyl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-oneFA 18:1+3o2-Amino-3-phenylbutanoic acid5.beta.-Androst-1-en-17.beta.-ol-3-one glucuronideLuteolin 4'-glucosideCaffeate3-[2-(6,7-Dihydroxy-1,2,4a-trimethylspiro[decalin-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dioneAloeresin APhenethyl rutinoside10-Hydroxydecanoic acid6-Deoxy-.alpha.-L-mannopyranosyl-(1->3)-[.beta.-D-glucopyranosyl-(1->6)]-1-O-(3,27-dihydroxy-27,28-dioxolup-20(29)-en-28-yl)-.beta.-D-glucopyranoseBelinostat13-Oxo-ODEMandelic acid, 4-hydroxy-3-methoxy-3,5-Di-O-caffeoylquinic acid2-(2-Acetoxy-12-hydroxytridecyl)-4,6-dihydroxybenzoic acidDextronic acid3,5-Di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinic acid2-(Hydroxy(7a-hydroxy-3-oxo-5-(propan-2-yl)octahydro-2-benzofuran-4-yl)methyl)prop-2-enoic acidKauran-18-oic acid, 16-hydroxy-17-(3-methyl-1-oxobutoxy)-, (4.alpha.)-N-Methylindoleacetic acidAllotetrahydrocortisol3-Hydroxymandelic acid(2R)-2',5,8-Trihydroxy-7-methoxyflavanone12(13)-EpOME3-MethylcatecholQuinateCorylinEchoside B5-[(4-Ethoxyphenoxy)methyl]-2-furoic acid7Z-Hexadecenoic acidPS-48Gallocatechin.beta.-Linoleoyl-.alpha.-glycerophosphorylcholine3,4-Dihydroxyphenylacetic acidAlternarian acid5-(Hexopyranosyloxy)-2,6-dihydroxycyclohex-3-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate3-Hydroxysuberic acid3,4-Dihydroxybenzoic acidRosmarinate9(S)-HPODE2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid5-Hydroxyvalproic acidL-Saccharopine2-[(2E,6E,10E)-14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dioneAloenin3-Galloylgallocatechin4-(5-Hydroxy-7-methoxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranosidePhomaloneDL-Malic acid3-Carbethoxy-4-methyl-1H-pyrrole-2-carboxylic acid4-Hydroxyhippuric acid1'R,3'S,5'R,8'S,2E,4E)-Dihydrophaseic acid 3'-O-.beta.-D-glucopyranosideGibberellin A14Symposide5-(Aminosulfonyl)-2-methoxybenzoic acidGlabrone5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid5-Formyl-2-hydroxy-3-methylbenzoic acid4-(4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenyl hexopyranosideLeu-ThrN-Methyl-4-hydroxybenzamideRosmarinic acidAlbiflorin3-(2-Hydroxybutan-2-yl)-5-oxooxolane-3-carboxylic acid4-Hydroxyvalproic acidCalycosinCyclopentylphenylglycolic acid3,4-Dimethoxybenzoic acid4,4'-Difluorobiphenyl-2,2'-dicarboxylic acidCoatline A4,5-Di-O-caffeoylquinic acidCitrininL-Fucose 1-phosphateLincomycin(2E)-5-Hydroxyundec-2-enoic acid.alpha.-D-Mannose 1-phosphate(E)-3-(4-Acetoxy-2,3-dihydroxy-2,5,5,8a-tetramethyldecalin-1-yl)acrylic acidDiethyl 3,4-dihydroxy-2,5-difuroate3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranosideN-Fructosyl pyroglutamateRhapontinJasminoside RGalactinol(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid2-(6-Hydroxyhexyl)-3-methylenesuccinic acidBenzoic acid + 1o, 2meo, o-hex(Z)-9,10,11-Trihydroxy-12-octadecenoic acidDivaricosideMethyl syringate(R)-MalateHexyl 6-O-pentopyranosylhexopyranosideButanoic acid, 4-oxo-2,3-Dinorthromboxane B13-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid2,2'-Methylene-bis(4-methyl-6-tert-butylphenol)Arjunic acidIsovitexin2-((2R)-2-Hydroxycyclohexyl)acetic acid5,7-DihydroxychromoneAleuritic acidCosmosiinCHEBI:139416Sucrose 6-benzoate5-(4-Hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 2-O-D-apio-.beta.-D-furanosyl-.beta.-D-glucopyranoside2-Dec-9-enylglutaric acidHarpagosidePDIOL-SSuccinic acid, cyclohexyl ester1,3-Dicaffeoylquinic acidLovastatin acidACon1_002061Hellebrigenin-3-O-.beta.-glucosideTetradecanoic acid3,5-DinitrocatecholFustinDihydrocitrinone1,2,3,4-TetragalloylglucoseL-.gamma.-Glutamyl-L-leucineSuccinic acid(-)-CatechinHumulonetetradecane-7-sulfonic acidN-Benzoylserine3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one(R)-2-Hydroxybutane-1,2,4-tricarboxylateHaematoxylinIDE214-Hydroxymyristic acid2',5,6',7-TetrahydroxyflavanoneD-AlloseArabinose.alpha.,.beta.-Trehalose2,3,4,5,6-Pentahydroxycyclohexyl 4-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)hexopyranoside2-[3-oxo-2-(5-sulfooxypent-2-enyl)cyclopentyl]acetic acid(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acidMethyl palmitate3-(4-Hydroxyphenyl)-3-oxopropanoic acid2-Hydroxycostic acidNateglinideFlavaspidic acid AB2-Ethyl-2-hydroxybutyric acidCaftaric acid4-Laurylbesylic acid3',4'-Dihydroinfectopyrone4,6-Dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-oneQuercetin-4'-o-glucoside12-Oxolithocholic acid2-(4-tert-Butylbenzoyl)benzoic acid(E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acidPomolic acidD-Proline(R)-PrunasinKanzonol CPurine1,3-Dimethyl-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione4-Hydroxy-3-(2-hydroxyethyl)acetophenoneOkanin-4'-o-glucosideCyclopentanecarboxylic acid, 5-(1,3-heptadien-1-yl)-1,2,3-trihydroxy-(7-Hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoateVoacamineN-(4-Phenoxyphenyl)-2-pyrazinecarboxamide12-Oxocholic acid2-Ethoxycarbonyl-5-nitroindoleEllagic acidPiperic acid(E)-3-(Acetoxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid6,8-Diprenylorobol12(S)-HHT3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acidTerminolic acidGeniposidic acid3,2'-Dihydroxy-4,4',6'-trimethoxychalconeMCULE-2036056204AKOS015960729VanylglycolNaringenin 7-O-beta-D-glucosideSebacic acidPaeoniflorin3-(2,5-Dimethylbenzoyl)propionic acidIlicicolin C3-Dehydroshikimic acidMethyldopaHomovanillic acid sulfateArg-Gly-AspAsperulosidic acidN-(4-Methylpentanoyl)phenylalanineAmorfrutin 2Apigenin3-(3-(.beta.-D-Glucopyranosyloxy)-2-methoxyphenyl)propanoic acidGlucose 1-phosphateOleic acid epoxide16-hydroxy-9-oxooctadeca-10,12,14-trienoic acidAsp-Ile1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acidPentosidineOxypaeoniflorin1,2-Butanedione, 1-[4-hydroxy-2-oxo-6-(1-propen-1-yl)-2H-pyran-3-yl]-Ethyl trans-caffeateLactarinic acid3-(3,4-Dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-oneGeranyl pyrophosphateGlycycoumarin2,3-Dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acidLPE 18:2L-4-Hydroxyphenylglycine5-Benzamidoindole3,5-Difluoro-4-formylbenzoic acid4-(4-Fluorophenyl)benzoic acid2-Ketohexanoic acidThymidine3-MethylglutarylcarnitineEthyl 4-hydroxy-7-methoxy-3-quinolinecarboxylate3-Hydroxysebacic acidD-Fructose 6-phosphateOrotic acid5-Hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl .beta.-D-glucopyranosiduronic acid4-Methyl-3-(2-methylpropyl)-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione3-(1-Hydroxy-3-methylbutyl)-6-(2-hydroxy-4-methyl-6-((.beta.-D-xylopyranosyloxy)methyl)phenoxy)-2-methoxybenzoic acid3-[(2Z)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-phenethylbenzoic acidD-Mannitol 1-phosphate4-(Hexopyranosyloxy)-3-methoxybenzoic acid4-(Isopentyloxy)benzoic acidAuricalasinHAEMATOMMIC ACIDTetramethylterephthalic acidTetrangomycinPluripotin3-Lauryloxypropionic acid4-O-D-Glucopyranosyl-p-coumaric acidGSK 615(3-Ethenyl-2-(.beta.-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl)acetic acidMGMG 18:2L-6552402,4-Dihydroxy-3-[(6-hydroxy-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)methyl]-6-methylolbenzaldehydeDilauroylphosphatidic acidMitragynine5-Phenyl-1H-tetrazoleHeminordihydroguaiaretic acidGlucoside, 3-hydroxy-5-(p-hydroxyphenethyl)phenyl20-Carboxyleukotriene B4Taurodeoxycholic acidAzelaic acid2-tert-Butylphenol1,3-Cyclohexanedicarboxylic acidYPF(Amide)Isopropylfumaric acidL-2-Hydroxyglutaric acid4-Keto-5-phenylvaleric acidIsohumuloneLoganic acidSorbifolin5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-oneBayogenin2,5-Furandicarboxylic acidDeoxycholic acidEupatrinC18:1 Cyclic LPA(3E)-4-Hydroxy-3-[hydroxy-[2-[(1E,3E)-6-hydroxyhepta-1,3-dienyl]-1,3,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methylidene]-5-(hydroxymethyl)-1-methylpyrrol-2-one2-((1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylenedecahydronaphthalen-2-yl)acrylic acidDaidzeinfalseXiaoyukang Capsules Promote Hematoma Absorption and Alleviate Neuronal Apoptosis via the Sema3A/NRP1-PI3K/AKT Signaling Axis in Rats with Intracerebral Hemorrhage<p>This study aimed to clarify the pharmacodynamic material basis and molecular mechanisms of Xiaoyukang Capsules (XYKC) in facilitating hematoma absorption and alleviating secondary nerve injury after intracerebral hemorrhage (ICH), and to identify its core therapeutic targets. Methods An ICH rat model was established via type VII collagenase induction. At 24 h after modeling, rats were administrated with medium-dose (324 mg/kg) and high-dose (648 mg/kg) XYKC, as well as edaravone injection serving as the positive control. Hematoma volume, mNSS score, corner turn test and forelimb foot fault test were evaluated on days 3 and 5 post-operation. UHPLC-HRMS was applied to identify blood-absorbed components of XYKC. Cross-combined analysis of network pharmacology and DIA-based proteomics was performed to screen core targets and signaling pathways. Molecular docking and 100 ns molecular dynamics simulations were utilized to evaluate the binding affinity between active ingredients and corresponding targets. Finally, Western blot, qPCR, TUNEL staining and immunofluorescence colocalization assays were conducted to validate the underlying mechanisms at transcriptional, protein and cellular levels. Results Compared with the model group, high-dose XYKC markedly reduced hematoma volume and ameliorated neurological behavioral deficits on days 3 and 5 after ICH (P &lt; 0.01), while relieving neuronal edema and inflammatory infiltration around the hematoma. A total of 37 blood-absorbed ingredients were identified by UHPLC-HRMS, mainly including terpenoids, alkaloids and flavonoids. Cross-omics analysis further identified the PI3K/AKT pathway and its upstream negative regulator Sema3A as the core functional nodes of XYKC. Notably, Sema3A was significantly upregulated after ICH, whereas this trend was reversed following XYKC intervention. Molecular docking and dynamics simulations demonstrated that luteolin, the top-ranked active component, exhibited stable thermodynamic binding with Sema3A and AKT1, with binding energies lower than −7.0 kcal/mol. Mechanistic validation revealed that these regulatory effects were specifically localized in NeuN-positive neurons. XYKC significantly downregulated the mRNA and protein levels of Sema3A and NRP1 (P &lt; 0.01), and restored the phosphorylation levels of p-PI3K and p-AKT (P &lt; 0.001). Additionally, XYKC increased the Bcl-2/Bax ratio, decreased the expression of cleaved caspase-3 and TP53, and reduced the number of TUNEL-positive neurons (P &lt; 0.01). The inflammatory cytokines IL-6 and TNF-alpha were also effectively inhibited simultaneously (P &lt; 0.001). Conclusion This study is the first to demonstrate that the Sema3A/NRP1-PI3K/AKT signaling axis mediates the neuroprotective effects of XYKC in ICH rats. Our findings provide novel molecular evidence for the modern pharmacological interpretation of blood-activating traditional Chinese medicine formulas against ICH, and offer promising therapeutic targets for developing Sema3A/NRP1-targeted strategies for intracerebral hemorrhage treatment.</p>2026-07-122026-07-12MTBLS15015