Summary

IMPPAT Phytochemical identifier: IMPHY004475

Phytochemical name: 9-O-Methylcoumestrol

Synonymous chemical names:
12-o-methylcoumestrol, 4'-methoxycoumestrol, 4'-o-methylcoumestrol, 9-o-methylcoumestrol

External chemical identifiers:
CID:5319565, ChEBI:174679, ZINC:ZINC000002556384, FDASRS:QE7972P9NE, SureChEMBL:SCHEMBL4778019

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Chemical structure information

SMILES:
COc1ccc2c(c1)oc1c2c(=O)oc2c1ccc(c2)O

InChI:
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3

InChIKey:
HHEZPZWGHDOWCQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)occ5c=O)occ6cccc6)O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 0.952

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Chemical structure download