{"database":"GNPS","file_versions":[{"headers":{"Content-Type":["application/json"]},"body":{"files":{"Other":["ftp://massive-ftp.ucsd.edu/v02/MSV000083197/"]},"type":"primary"},"statusCodeValue":200,"statusCode":"OK"}],"scores":{"citationCount":0,"reanalysisCount":0,"viewCount":0,"searchCount":0},"additional":{"omics_type":["Metabolomics"],"submitter":["Kyo Bin Kang"],"instrument_platform":["Xevo G2 Q-Tof"],"species":["Selaginella Tamariscina (ncbitaxon:137178)"],"full_dataset_link":["https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=fb445e0de4d045fab7723130a13e18fe"],"submitter_email":["kbkang@sookmyung.ac.kr"],"submitter_affiliation":["Sookmyung Women's University"],"sample_protocol":[""],"repository":["GNPS"],"file_size":["7"],"ptm_modification":["MS:1002864 - No post-translational-modifications are included in the identified peptides of this dataset"],"data_protocol":[""],"pubmed_abstract":["Selaginellins are unique pigments found in the genus <i>Selaginella</i>, the largest genus of Lycopodiophyta. Recent studies reported that some selaginellin analogues have potent phosphodiesterase-4 (PDE4) inhibitory activity. In this study, the chemical diversity of natural selaginellin derivatives was revealed by an MS/MS molecular networking-based dereplication of the <i>Selaginella tamariscina</i> extract. It led to the prioritization of chromatographic peaks predicted as previously unknown selaginellin derivatives. Targeted isolation of these compounds afforded two unusual selaginellin analogues with a 1<i>H</i>,3<i>H</i>-dibenzo[<i>de</i>,<i>h</i>]isochromene skeleton, namely, selariscins A (<b>1</b>) and B (<b>2</b>), along with eight new diarylfluorene derivatives, selaginpulvilins M-T (<b>3</b>-<b>10</b>), and five known analogues, <b>11</b>-<b>15</b>. The absolute configurations of <b>1</b>, <b>2</b>, and <b>8</b>-<b>10</b> were elucidated by spectroscopic data analyses including computational electronic circular dichroism data. Compounds <b>1</b> and <b>3</b>-<b>10</b> showed PDE4 inhibitory activity with IC<sub>50</sub> values in the range of 2.8-33.8 μM, and their binding modes are suggested by a molecular docking study."],"pubmed_title":["Molecular Networking Reveals the Chemical Diversity of Selaginellin Derivatives, Natural Phosphodiesterase-4 Inhibitors from <i>Selaginella tamariscina</i>."],"pubmed_authors":["Woo Sunmin S, Kang Kyo Bin KB, Kim Jinwoong J, Sung Sang Hyun SH"],"citation_count":["0"],"additional_accession":[]},"is_claimable":false,"name":"Selaginella tamariscina GNPS-based dereplication","description":"This is a dataset used for the dereplication of selaginellin derivatives from Selaginella tamariscina.","dates":{"publication":"Fri Dec 07 00:37:00 GMT 2018"},"accession":"MSV000083197","cross_references":{"pubmed":["31244143"]}}