Summary

IMPPAT Phytochemical identifier: IMPHY005787

Phytochemical name: 5-O-Methylgenistein

Synonymous chemical names:
5-0-methylgenistein

External chemical identifiers:
CID:5748551, ChEMBL:CHEMBL1479463, ZINC:ZINC000013124366, SureChEMBL:SCHEMBL2146848, MolPort-001-740-426

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1)O

InChI:
InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChIKey:
YSINCDVRUMTOPK-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6c=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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.286

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Chemical structure download