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CHEBI:76945 - manool

Default Structure
ChEBI IDCHEBI:76945
ChEBI Namemanool
Stars
DefinitionA labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13.
Last Modified22 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC20H34O
Net Charge0
Average Mass290.491
Monoisotopic Mass290.26097
SMILES[H][C@]1(CC[C@@](C)(O)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1
InChIKeyCECREIRZLPLYDM-QGZVKYPTSA-N
Roles Classification
Biological Roles:
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
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)
manool (CHEBI:76945) has role antibacterial agent (CHEBI:33282)
manool (CHEBI:76945) has role antineoplastic agent (CHEBI:35610)
manool (CHEBI:76945) has role plant metabolite (CHEBI:76924)
manool (CHEBI:76945) is a labdane diterpenoid (CHEBI:36770)
manool (CHEBI:76945) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(3R)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol
Synonyms  Source
(13R)-labda-8(27),14-dien-13-olChEBI
(13R)-manoolChEBI
(13R)-Labda-8(20),14-dien-13-olChemIDplus
(5S,9S,10S,13R)-labda-8(17),14-dien-13-olChEBI
labda-8(17),14-dien-13(R)-olChEBI
(+)-manoolChEBI
UniProt Name  Source
manoolUniProt
Manual XrefsDatabases
CPD-14028MetaCyc
WO2011123948Patent
Registry NumbersSources
Reaxys:5273610Reaxys
CAS:596-85-0ChemIDplus
Citations