Summary

IMPPAT Phytochemical identifier: IMPHY005943

Phytochemical name: 5,7-Dihydroxyisoflavone

Synonymous chemical names:
5, 7-dihydroxyisoflavone,

External chemical identifiers:
CID:5377381, ChEMBL:CHEMBL1488393, ChEBI:174348, ZINC:ZINC000002149675, SureChEMBL:SCHEMBL1586459, MolPort-003-665-835

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1ccccc1

InChI:
InChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H

InChIKey:
PJJGZPJJTHBVMX-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccccc6

Functional groups:
c=O, cO, coc

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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: 1.222

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Chemical structure download