EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:525464 - cembra-2,7,11-triene-4,6-diol

ChEBI IDCHEBI:525464
ChEBI Namecembra-2,7,11-triene-4,6-diol
Stars
DefinitionA cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity.
Secondary ChEBI IDCHEBI:959
Last Modified28 July 2014
DownloadsMolfile
FormulaC20H34O2
Net Charge0
Average Mass306.490
Monoisotopic Mass306.25588
SMILESC/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1
InChIKeyRIVKDDXPCFBMOV-PTDQARIVSA-N
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
cembra-2,7,11-triene-4,6-diol (CHEBI:525464) has role antineoplastic agent (CHEBI:35610)
cembra-2,7,11-triene-4,6-diol (CHEBI:525464) is a cembrane diterpenoid (CHEBI:60687)
IUPAC Name 
(1S,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-(propan-2-yl)cyclotetradeca-4,8,13-triene-1,3-diol
Synonyms  Source
2,7,11-Cembratrien-4,6-diolKEGG COMPOUND
(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diolChEMBL
Manual XrefsDatabases
C09072KEGG COMPOUND
C00000316KNApSAcK
Registry NumbersSources
CAS:57605-80-8KEGG COMPOUND
CAS:57605-80-8ChemIDplus
Citations