Summary

IMPPAT Phytochemical identifier: IMPHY006102

Phytochemical name: 7-O-Methyltectorigenin

Synonymous chemical names:
5-4’-dihydroxy-6,7-dimethoxy isoflavone (7-o-methyltectoriginin), 7-methyltectorigenin (5,4'-dihydroxy-6,7-dimethoxyisoflavone), 7-o-methyltectorigenin

External chemical identifiers:
CID:5487785, ChEMBL:CHEMBL1689286, ChEBI:70033

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O

InChI:
InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3

InChIKey:
JDKYUORVNMYEIK-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6O))c=O)cco6))cccccc6))O

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: 1.256

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Chemical structure download