EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:16786 - vestitone

Default Structure
ChEBI IDCHEBI:16786
ChEBI Namevestitone
Stars
DefinitionA hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'.
Secondary ChEBI IDsCHEBI:9972, CHEBI:15307, CHEBI:27284
Last Modified28 July 2014
DownloadsMolfile
FormulaC16H14O5
Net Charge0
Average Mass286.283
Monoisotopic Mass286.08412
SMILESCOc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1
InChIInChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
InChIKeyWQCJOKYOIJVEFN-ZDUSSCGKSA-N
Roles Classification
Biological Roles:
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
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)
vestitone (CHEBI:16786) has role antibacterial agent (CHEBI:33282)
vestitone (CHEBI:16786) has role metabolite (CHEBI:25212)
vestitone (CHEBI:16786) is a (3R)-2'-hydroxyisoflavanones (CHEBI:140183)
vestitone (CHEBI:16786) is a hydroxyisoflavanone (CHEBI:72739)
vestitone (CHEBI:16786) is a methoxyisoflavanone (CHEBI:72740)
IUPAC Name 
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
Synonyms  Source
2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-oneChemIDplus
(3R)-vestitolChEBI
7,2'-Dihydroxy-4'-methoxyisoflavanoneChEBI
VestitoneKEGG COMPOUND
VestitoneKEGG COMPOUND
UniProt Name  Source
(3R)-vestitoneUniProt
Manual XrefsDatabases
C00002584KNApSAcK
C00786KEGG COMPOUND
HMDB0031620HMDB
LMPK12050462LIPID MAPS
VESTITONEMetaCyc
Registry NumbersSources
Reaxys:19983204Reaxys
CAS:158112-50-6KEGG COMPOUND
CAS:66211-83-4KEGG COMPOUND
CAS:66211-83-4ChemIDplus
Citations