Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010710

Phytochemical name: 3',4',7-Trihydroxyisoflavone

Synonymous chemical names:
3'-hydroxydaidzein

External chemical identifiers:
CID:CID_5284648, ChEMBL:CHEMBL13486, ChEBI:CHEBI:50399, ZINC:ZINC000000391976, FDASRS:T08Y239E7Y, SureChEMBL:SCHEMBL73012, MolPort-003-850-715

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Chemical structure information

SMILES:
Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O

InChI:
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/h1-7,16-18H

InChIKey:
DDKGKOOLFLYZDL-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccccc6)O))O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-BS-BS003737, MSBNK-BS-BS003736, MSBNK-BS-BS003734, MSBNK-BS-BS003733, MSBNK-BS-BS003735

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire 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

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Chemical structure download