Summary

IMPPAT Phytochemical identifier: IMPHY005847

Phytochemical name: 3-Hydroxy-8,9-dimethoxycoumestan

Synonymous chemical names:
11,12-di-me ether-3,8,9-trihydroxycoumestan

External chemical identifiers:
CID:5748556, ChEBI:174243, ZINC:ZINC000014778693

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)oc1c2c(=O)oc2c1ccc(c2)O

InChI:
InChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3

InChIKey:
PKLPURDVDNBFCI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))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: 1.029

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Chemical structure download