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CHEBI:65978 - gnidilatimonoein

Default Structure
ChEBI IDCHEBI:65978
ChEBI Namegnidilatimonoein
Stars
DefinitionA diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities.
Last Modified8 February 2013
DownloadsMolfile
FormulaC39H50O9
Net Charge0
Average Mass662.820
Monoisotopic Mass662.34548
SMILES[H][C@]12OC3(/C=C/CCCCCCC)OC4(C(C)C(OC(=O)/C=C/c5ccccc5)[C@]1(C(=C)C)O3)C1C=C(C)CC1(O)C(O)C1(CO)OC1C42
InChIInChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/b19-18+,20-15+/t26?,28?,30?,31?,32?,33-,34?,35?,36?,37?,38+,39?/m1/s1
InChIKeyKEUMOFLVVHIGDK-VTQXMHCUSA-N
Species of MetaboliteComponentSourceComments
Daphne mucronata (IPNI:831300-1) leaf (BTO:0000713) PubMed (17366739)
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
gnidilatimonoein (CHEBI:65978) has functional parent trans-cinnamic acid (CHEBI:35697)
gnidilatimonoein (CHEBI:65978) has role antineoplastic agent (CHEBI:35610)
gnidilatimonoein (CHEBI:65978) has role apoptosis inducer (CHEBI:68495)
gnidilatimonoein (CHEBI:65978) has role metabolite (CHEBI:25212)
gnidilatimonoein (CHEBI:65978) is a bridged compound (CHEBI:35990)
gnidilatimonoein (CHEBI:65978) is a cinnamate ester (CHEBI:36087)
gnidilatimonoein (CHEBI:65978) is a diterpenoid (CHEBI:23849)
gnidilatimonoein (CHEBI:65978) is a epoxide (CHEBI:32955)
gnidilatimonoein (CHEBI:65978) is a organic heterohexacyclic compound (CHEBI:51914)
gnidilatimonoein (CHEBI:65978) is a triol (CHEBI:27136)
IUPAC Name 
(3aR,10aS)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-[(1E)-non-1-en-1-yl]-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl (2E)-3-phenylprop-2-enoate
Registry NumbersSources
Reaxys:10048596Reaxys
Citations