biostudies-literatureXue YNational Administration of Traditional Chinese MedicineDepartment of Education of Guizhou ProvinceYoung Scientist Support Project of Guizhou ProvinceNational Natural Science Foundation of ChinaGuizhou Provincial Science and Technology Plan ProjectHigh-level Innovative Talents of Guizhou Province421-426https://www.ebi.ac.uk/biostudies/studies/S-EPMC11731520biostudies-literatureUnknown27(1)In this work, coixalkyne A (<b>1</b>), a natural polynuclear calcium complex with a novel cross-shaped molecular architecture, was isolated from <i>Coix lacryma-jobi</i> L. along with the undescribed analogue coixalkyne B (<b>2</b>). Their structures were identified by means of NMR spectroscopy, ECD calculations, and single-crystal X-ray diffraction. It is noteworthy that the calcium ligands of <b>1</b> as well as compound <b>2</b> possess rare terminal alkynes and a <i>nor</i>-carbon sesquiterpene (C14) framework. The antihyperuricemic activity of <i>C. lacryma-jobi</i> and xanthine oxidase (XOD) inhibitory effects of <b>1</b>-<b>2</b> were elucidated by <i>in vivo</i> and <i>in vitro</i> assays, while the possible mechanism of action was suggested by molecular docking. Different from theOrganic lettersDiscovery, Characterization, and Anti-XOD Activity of Calcium Metallophore from &lt;i&gt;Coix lacryma-jobi&lt;/i&gt;.PMC11731520GASTYESS20243782260847Qian Ke He Ji Chu-ZK [2023] Key Project 046Qian Jiao Ji [2023] No. 069Qian Ke He platform talents-GCC [2023] 047Qian Ke He Ji Chu-ZK [2023] Yi Ban 430zyyzdxk-2023185Feng TTSong DLiu SRWei XLei CWZhou YShi HXue YfalseDiscovery, Characterization, and Anti-XOD Activity of Calcium Metallophore from &lt;i&gt;Coix lacryma-jobi&lt;/i&gt;.In this work, coixalkyne A (<b>1</b>), a natural polynuclear calcium complex with a novel cross-shaped molecular architecture, was isolated from <i>Coix lacryma-jobi</i> L. along with the undescribed analogue coixalkyne B (<b>2</b>). Their structures were identified by means of NMR spectroscopy, ECD calculations, and single-crystal X-ray diffraction. It is noteworthy that the calcium ligands of <b>1</b> as well as compound <b>2</b> possess rare terminal alkynes and a <i>nor</i>-carbon sesquiterpene (C14) framework. The antihyperuricemic activity of <i>C. lacryma-jobi</i> and xanthine oxidase (XOD) inhibitory effects of <b>1</b>-<b>2</b> were elucidated by <i>in vivo</i> and <i>in vitro</i> assays, while the possible mechanism of action was suggested by molecular docking. Different from the2025-01-01T00:00:00Z2025 Jan2026-06-06T05:48:37.148Z2026-05-27T03:11:29.229ZS-EPMC117315203979123410.1021/acs.orglett.4c04391