Summary

IMPPAT Phytochemical identifier: IMPHY000552

Phytochemical name: 5-Hydroxy-6,7,4'-trimethoxyisoflavone

Synonymous chemical names:
5-hydroxy-6,7,4'-trimethoxy-isoflavone, dimethyl-tectorigenin

External chemical identifiers:
CID:10830108, ZINC:ZINC000014759265

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)OC)OC

InChI:
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-13-8-14(22-2)18(23-3)17(20)15(13)16(12)19/h4-9,20H,1-3H3

InChIKey:
WPAFRCVVAONVFD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cO)ccc6)OC)))OC

Functional groups:
c=O, cO, cOC, 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: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.988

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Chemical structure download