EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:91266 - vitetrifolin D

ChEBI IDCHEBI:91266
ChEBI Namevitetrifolin D
Stars
DefinitionA labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo.
Last Modified19 April 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILESC=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1
InChIKeyJSGVRMXIAILPPO-FWPWNEHFSA-N
Species of MetaboliteComponentSourceComments
Vitex trifolia (ncbitaxon:204215) - PubMed (15621610)
Vitex negundo (ncbitaxon:361442) - PubMed (23403897)
Roles Classification
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
vitetrifolin D (CHEBI:91266) has role antineoplastic agent (CHEBI:35610)
vitetrifolin D (CHEBI:91266) has role apoptosis inducer (CHEBI:68495)
vitetrifolin D (CHEBI:91266) has role plant metabolite (CHEBI:76924)
vitetrifolin D (CHEBI:91266) is a acetate ester (CHEBI:47622)
vitetrifolin D (CHEBI:91266) is a carbobicyclic compound (CHEBI:36785)
vitetrifolin D (CHEBI:91266) is a labdane diterpenoid (CHEBI:36770)
vitetrifolin D (CHEBI:91266) is a olefinic compound (CHEBI:78840)
vitetrifolin D (CHEBI:91266) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-diyl diacetate
Manual XrefsDatabases
C00033484KNApSAcK
Registry NumbersSources
Reaxys:9160882Reaxys
CAS:351427-18-4KEGG COMPOUND
Citations