Summary
IMPPAT Phytochemical identifier: IMPHY004900
Phytochemical name: 3',4',7-Trihydroxyisoflavone
Synonymous chemical names:3'-hydroxydaidzein
External chemical identifiers:CID:5284648, ChEMBL:CHEMBL13486, ChEBI:50399, ZINC:ZINC000000391976, FDASRS:T08Y239E7Y, SureChEMBL:SCHEMBL73012, MolPort-003-850-715
Chemical structure information
SMILES:
Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)OInChI:
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18HInChIKey:
DDKGKOOLFLYZDL-UHFFFAOYSA-NDeepSMILES:
Occcccc6)occc6=O))cccccc6)O))OFunctional groups:
c=O, cO, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Isoflav-2-enes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 1.153
Chemical structure download