CHEBI:65591 - caseanigrescen D

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ChEBI Name caseanigrescen D
Definition A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H40O8
Net Charge 0
Average Mass 504.61240
Monoisotopic Mass 504.27232
InChI InChI=1S/C28H40O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22-23,25-26,31H,2-3,8,10-13,15H2,1,4-7H3/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1
SMILES [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Metabolite of Species Details
Casearia nigrescens (IPNI:779628-1) Found in flower (BTO:0000469). See: PubMed
Casearia nigrescens (IPNI:779628-1) Found in leaf (BTO:0000713). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing caseanigrescen D (CHEBI:65591) has role antineoplastic agent (CHEBI:35610)
caseanigrescen D (CHEBI:65591) has role metabolite (CHEBI:25212)
caseanigrescen D (CHEBI:65591) is a acetate ester (CHEBI:47622)
caseanigrescen D (CHEBI:65591) is a butyrate ester (CHEBI:50477)
caseanigrescen D (CHEBI:65591) is a cyclic ether (CHEBI:37407)
caseanigrescen D (CHEBI:65591) is a diterpenoid (CHEBI:23849)
caseanigrescen D (CHEBI:65591) is a organic heterotricyclic compound (CHEBI:26979)
caseanigrescen D (CHEBI:65591) is a secondary alcohol (CHEBI:35681)
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate
Manual Xref Database
17267181 ChemSpider
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Registry Number Type Source
11042051 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
17315961 PubMed citation Europe PMC
Last Modified
07 December 2012