{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T01:13:37Z","timestamp":1778721217329,"version":"3.51.4"},"reference-count":29,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100022963","name":"Key R&D Plan in Zhejiang Province","doi-asserted-by":"publisher","award":["2026C04014"],"award-info":[{"award-number":["2026C04014"]}],"id":[{"id":"10.13039\/100022963","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014103","name":"Key Technology Research and Development Program of Shandong","doi-asserted-by":"publisher","award":["2025CXPT012"],"award-info":[{"award-number":["2025CXPT012"]}],"id":[{"id":"10.13039\/100014103","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014103","name":"Key Technology Research and Development Program of Shandong","doi-asserted-by":"publisher","award":["2024CXPT029"],"award-info":[{"award-number":["2024CXPT029"]}],"id":[{"id":"10.13039\/100014103","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["82304375"],"award-info":[{"award-number":["82304375"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["82404502"],"award-info":[{"award-number":["82404502"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic Chemistry"],"published-print":{"date-parts":[[2026,7]]},"DOI":"10.1016\/j.bioorg.2026.109880","type":"journal-article","created":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T23:08:45Z","timestamp":1776294525000},"page":"109880","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["DeepSAT-guided discovery of new eunicellin-type Diterpenoids from Cladiella krempfi and Sinularia ornata"],"prefix":"10.1016","volume":"176","author":[{"given":"Yi-Xian","family":"Qiu","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wei-Kang","family":"Xie","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sheng-Hui","family":"Zhu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Li-Gong","family":"Yao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hong","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ming-Zhi","family":"Su","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Song-Wei","family":"Li","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yue-Wei","family":"Guo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"You-Min","family":"Ying","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"7","key":"10.1016\/j.bioorg.2026.109880_bb0005","doi-asserted-by":"crossref","DOI":"10.3390\/md22070288","article-title":"Effects of marine natural products on liver diseases","volume":"22","author":"Sun","year":"2024","journal-title":"Mar. Drugs"},{"issue":"2","key":"10.1016\/j.bioorg.2026.109880_bb0010","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1039\/D3NP00061C","article-title":"Marine natural products","volume":"41","author":"Carroll","year":"2024","journal-title":"Nat. Prod. Rep."},{"issue":"5","key":"10.1016\/j.bioorg.2026.109880_bb0015","doi-asserted-by":"crossref","first-page":"951","DOI":"10.1007\/BF01638991","article-title":"Chemical ecology of marine organisms: an overview","volume":"12","author":"Bakus","year":"1986","journal-title":"J. Chem. Ecol."},{"issue":"8","key":"10.1016\/j.bioorg.2026.109880_bb0020","doi-asserted-by":"crossref","first-page":"528","DOI":"10.3390\/md20080528","article-title":"Marine natural products in clinical use","volume":"20","author":"Haque","year":"2022","journal-title":"Mar. Drugs"},{"issue":"11","key":"10.1016\/j.bioorg.2026.109880_bb0025","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1016\/j.bse.2006.05.011","article-title":"Chemical constituents and biological activities of the soft corals of genus cladiella: a review","volume":"34","author":"Radhika","year":"2006","journal-title":"Biochem. Syst. Ecol."},{"issue":"12","key":"10.1016\/j.bioorg.2026.109880_bb0030","doi-asserted-by":"crossref","first-page":"4772","DOI":"10.1002\/chem.201406051","article-title":"Synthesis of four diastereomers of sclerophytin f and structural reassignment of several sclerophytin natural products","volume":"21","author":"Clark","year":"2015","journal-title":"Chem. Eur. J."},{"issue":"1","key":"10.1016\/j.bioorg.2026.109880_bb0035","doi-asserted-by":"crossref","DOI":"10.1093\/jimb\/kuad027","article-title":"Biosynthesis, enzymology, and future of eunicellane diterpenoids","volume":"50","author":"Li","year":"2023","journal-title":"J. Ind. Microbiol. Biotechnol."},{"issue":"1","key":"10.1016\/j.bioorg.2026.109880_bb0040","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202201065","article-title":"Cladiella octocorals: enormous sources of secondary metabolites with diverse structural and biological properties","volume":"20","author":"Du","year":"2023","journal-title":"Chem. Biodivers."},{"issue":"8","key":"10.1016\/j.bioorg.2026.109880_bb0045","doi-asserted-by":"crossref","first-page":"1896","DOI":"10.1021\/jo00269a027","article-title":"Sclerophytin C-F: isolation and structures of four new diterpenes from the soft coral sclerophytum capitalis","volume":"54","author":"Alam","year":"1989","journal-title":"J. Organomet. Chem."},{"key":"10.1016\/j.bioorg.2026.109880_bb0050","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.bcp.2016.12.003","article-title":"The marine-derived pachycladin diterpenoids as novel inhibitors of wild-type and mutant EGFR","volume":"126","author":"Mohyeldin","year":"2017","journal-title":"Biochem. Pharmacol."},{"issue":"6","key":"10.1016\/j.bioorg.2026.109880_bb0055","doi-asserted-by":"crossref","first-page":"381","DOI":"10.3390\/md20060381","article-title":"New cladiellin-type diterpenoids from the South China Sea soft coral cladiella krempfi: structures and molecular docking analysis in EGFRs","volume":"20","author":"Jin","year":"2022","journal-title":"Mar. Drugs"},{"key":"10.1016\/j.bioorg.2026.109880_bb0060","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.phytol.2025.02.006","article-title":"Anti-inflammatory steroids from the soft coral cladiella sp","volume":"66","author":"Wen","year":"2025","journal-title":"Phytochem. Lett."},{"issue":"9","key":"10.1016\/j.bioorg.2026.109880_bb0065","doi-asserted-by":"crossref","first-page":"2214","DOI":"10.1016\/j.tet.2012.12.051","article-title":"Polyoxygenated diterpenoids of the eunicellin-type from the chinese soft coral cladiella krempfi","volume":"69","author":"Cai","year":"2013","journal-title":"Tetrahedron"},{"key":"10.1016\/j.bioorg.2026.109880_bb0070","doi-asserted-by":"crossref","DOI":"10.1016\/j.tetlet.2022.153719","article-title":"Uncommon eunicellin-based diterpenoid and 9, 11-secosteroid from the sanya soft coral cladiella krempfi: structure and stereochemistry","volume":"95","author":"Lin","year":"2022","journal-title":"Tetrahedron Lett."},{"key":"10.1016\/j.bioorg.2026.109880_bb0075","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/j.fitote.2018.10.012","article-title":"Further new eunicellin-based diterpenoids from the Guangxi weizhou soft coral cladiella krempfi","volume":"131","author":"Ru","year":"2018","journal-title":"Fitoterapia"},{"issue":"8","key":"10.1016\/j.bioorg.2026.109880_bb0080","doi-asserted-by":"crossref","first-page":"1152","DOI":"10.2174\/1389557521666210927152249","article-title":"Recent updates on sinularia soft coral","volume":"22","author":"Elkhouly","year":"2022","journal-title":"Mini-Rev. Med. Chem."},{"issue":"2","key":"10.1016\/j.bioorg.2026.109880_bb0085","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/0040-4020(75)85006-X","article-title":"Chemical studies of marine invertebrates-XI: Sinulariolide, a new cembranolide diterpene from the soft coral sinularia flexibilis (coelenterata, octocorallia, alcyonacea)","volume":"31","author":"Tursch","year":"1975","journal-title":"Tetrahedron"},{"issue":"3","key":"10.1016\/j.bioorg.2026.109880_bb0090","doi-asserted-by":"crossref","DOI":"10.3390\/md20030218","article-title":"Ximaoornatins A\u2013C, polyoxygenated diterpenoids from the Hainan soft coral Sinularia ornata","volume":"20","author":"Sun","year":"2022","journal-title":"Mar. Drugs"},{"issue":"1","key":"10.1016\/j.bioorg.2026.109880_bb0095","first-page":"71","article-title":"Deepsat: learning molecular structures from nuclear magnetic resonance data","volume":"15","author":"Kim","year":"2023","journal-title":"J. Chemother."},{"key":"10.1016\/j.bioorg.2026.109880_bb0100","series-title":"Gaussian 09 revision a.1","author":"Frisch","year":"2009"},{"issue":"11","key":"10.1016\/j.bioorg.2026.109880_bb0105","doi-asserted-by":"crossref","first-page":"5688","DOI":"10.1063\/1.1677088","article-title":"Molecular orbital theory of magnetic shielding and magnetic susceptibility","volume":"56","author":"Ditchfield","year":"1972","journal-title":"J. Chem. Phys."},{"issue":"4","key":"10.1016\/j.bioorg.2026.109880_bb0110","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1080\/00268977400100711","article-title":"Self-consistent perturbation theory of diamagnetism","volume":"27","author":"Ditchfield","year":"1974","journal-title":"Mol. Phys."},{"issue":"1","key":"10.1016\/j.bioorg.2026.109880_bb0115","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1016\/0301-0104(84)85133-2","article-title":"Proton and carbon-13 chemical shifts: comparison between theory and experiment","volume":"87","author":"Mcmichael Rohlfing","year":"1984","journal-title":"Chem. Phys."},{"issue":"23","key":"10.1016\/j.bioorg.2026.109880_bb0120","doi-asserted-by":"crossref","first-page":"8251","DOI":"10.1021\/ja00179a005","article-title":"Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations","volume":"112","author":"Wolinski","year":"1990","journal-title":"J. Am. Chem. Soc."},{"issue":"6","key":"10.1016\/j.bioorg.2026.109880_bb0125","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1002\/chir.22600","article-title":"Good computational practice in the assignment of absolute configurations by TDDFT calculations of ECD spectra","volume":"28","author":"Pescitelli","year":"2016","journal-title":"Chirality"},{"issue":"10","key":"10.1016\/j.bioorg.2026.109880_bb0130","doi-asserted-by":"crossref","first-page":"1367","DOI":"10.1039\/D0NP00016G","article-title":"Diving into the world of marine 2,11-cyclized cembranoids: a summary of new compounds and their biological activities","volume":"37","author":"Li","year":"2020","journal-title":"Nat. Prod. Rep."},{"issue":"5","key":"10.1016\/j.bioorg.2026.109880_bb0135","doi-asserted-by":"crossref","first-page":"848","DOI":"10.1021\/np900787p","article-title":"Pachycladins a\u2212E, prostate cancer invasion and migration inhibitory eunicellin-based diterpenoids from the red sea soft coral cladiella pachyclados","volume":"73","author":"Hassan","year":"2010","journal-title":"J. Nat. Prod."},{"issue":"2","key":"10.1016\/j.bioorg.2026.109880_bb0140","first-page":"198","article-title":"Two new cladiellane diterpenes from the soft coral cladiella australis of the indian ocean","volume":"33","author":"Rao","year":"1994","journal-title":"Indian. J. Chem. B"},{"issue":"1","key":"10.1016\/j.bioorg.2026.109880_bb0145","doi-asserted-by":"crossref","first-page":"395","DOI":"10.3390\/ijms25010395","article-title":"Molecular characteristics and pathogenicity of staphylococcus aureus exotoxins","volume":"25","author":"Zhu","year":"2023","journal-title":"Int. J. Mol. Sci."}],"container-title":["Bioorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206826004165?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206826004165?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T00:56:34Z","timestamp":1778720194000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045206826004165"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7]]},"references-count":29,"alternative-id":["S0045206826004165"],"URL":"https:\/\/doi.org\/10.1016\/j.bioorg.2026.109880","relation":{},"ISSN":["0045-2068"],"issn-type":[{"value":"0045-2068","type":"print"}],"subject":[],"published":{"date-parts":[[2026,7]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"DeepSAT-guided discovery of new eunicellin-type Diterpenoids from Cladiella krempfi and Sinularia ornata","name":"articletitle","label":"Article Title"},{"value":"Bioorganic Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bioorg.2026.109880","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109880"}}