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CHEBI:70191 - (3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol

ChEBI IDCHEBI:70191
ChEBI Name(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol
Stars
ASCII Name(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol
DefinitionA methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4.
Last Modified13 October 2014
DownloadsMolfile
FormulaC17H18O5
Net Charge0
Average Mass302.326
Monoisotopic Mass302.11542
SMILESCOc1ccc2c(c1)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)CO2
InChIInChI=1S/C17H18O5/c1-20-11-4-6-15-12(8-11)17(19)13(9-22-15)10-3-5-14(18)16(7-10)21-2/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m1/s1
InChIKeyZBKQJCCSUWZZQH-DYVFJYSZSA-N
Species of MetaboliteComponentSourceComments
Taxus yunnanensis (ncbitaxon:147275) xylem (BTO:0001468) PubMed (21138310) Previous component: wood; Aqueous extract of air-dried, powdered wood
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol (CHEBI:70191) has functional parent (S)-isoflavan (CHEBI:36100)
(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol (CHEBI:70191) has role plant metabolite (CHEBI:76924)
(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol (CHEBI:70191) is a hydroxyisoflavans (CHEBI:76250)
(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol (CHEBI:70191) is a methoxyisoflavan (CHEBI:77002)
IUPAC Name 
(3S,4R)-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
Registry NumbersSources
Reaxys:21220934Reaxys
Citations