EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:68049 - pierreione C

Default Structure
ChEBI IDCHEBI:68049
ChEBI Namepierreione C
Stars
DefinitionA methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity.
Last Modified14 November 2013
DownloadsMolfile
FormulaC27H28O6
Net Charge0
Average Mass448.515
Monoisotopic Mass448.18859
SMILESCOc1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc1OCC=C(C)C
InChIInChI=1S/C27H28O6/c1-16(2)10-12-31-20-8-7-17(13-22(20)29-5)19-15-32-23-14-21-18(9-11-27(3,4)33-21)26(30-6)24(23)25(19)28/h7-11,13-15H,12H2,1-6H3
InChIKeyFDPHNMKJMRWIBY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Antheroporum pierrei (IPNI:474590-1)
leaf (BTO:0000713) PubMed (21452840) Dried leaves and twigs were extracted with CH2Cl2/MeOH (1:1)
twig (BTO:0001411) PubMed (21452840) Dried leaves and twigs were extracted with CH2Cl2/MeOH (1:1)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
pierreione C (CHEBI:68049) has role metabolite (CHEBI:25212)
pierreione C (CHEBI:68049) has role plant metabolite (CHEBI:76924)
pierreione C (CHEBI:68049) is a methoxyisoflavone (CHEBI:38756)
IUPAC Name 
5-methoxy-7-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one
Synonym  Source
3',5-dimethoxy-4'-O-(3-methyl-2-butenyl)-3'',3''-dimethylpyrano-(6,7)-isoflavoneChEBI
Registry NumbersSources
Reaxys:21431979Reaxys
Citations