EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:66148 - komaroviquinone

Default Structure
ChEBI IDCHEBI:66148
ChEBI Namekomaroviquinone
Stars
DefinitionA tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity.
Last Modified3 June 2016
DownloadsMolfile
FormulaC21H28O5
Net Charge0
Average Mass360.450
Monoisotopic Mass360.19367
SMILES[H][C@@]12C[C@]3(O)O[C@@]1(CCCC2(C)C)CC1=C3C(=O)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13-,20-,21-/m0/s1
InChIKeyDUWHKUPNNGPNFK-ZEWGMFERSA-N
Species of MetaboliteComponentSourceComments
Dracocephalum komarovii (IPNI:446449-1) whole plant (BTO:0001461) PubMed (12542361)
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.
trypanocidal drug  A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.
Application:
trypanocidal drug  A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.
ChEBI Ontology
Outgoing Relation(s)
komaroviquinone (CHEBI:66148) has role metabolite (CHEBI:25212)
komaroviquinone (CHEBI:66148) has role trypanocidal drug (CHEBI:36335)
komaroviquinone (CHEBI:66148) is a p-quinones (CHEBI:25830)
komaroviquinone (CHEBI:66148) is a bridged compound (CHEBI:35990)
komaroviquinone (CHEBI:66148) is a lactol (CHEBI:38131)
komaroviquinone (CHEBI:66148) is a tetracyclic diterpenoid (CHEBI:52557)
IUPAC Name 
(4aS,10S,11aS)-10-hydroxy-7-methoxy-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,5,10,11,11a-octahydro-4a,10-epoxydibenzo[a,d][7]annulene-6,9-dione
Synonym  Source
(+)-komaroviquinoneChEBI
Registry NumbersSources
Reaxys:9438711Reaxys
Citations