Summary

IMPPAT Phytochemical identifier: IMPHY002595

Phytochemical name: 8-hydroxy-7-methoxy-2H-chromen-2-one

Synonymous chemical names:
daphnetin 7-methyl ether, daphnetin-7-methyl ether

External chemical identifiers:
CID:146487, ChEBI:173919, ZINC:ZINC000002545403, SureChEMBL:SCHEMBL5085582, MolPort-009-754-953

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Chemical structure information

SMILES:
COc1ccc2c(c1O)oc(=O)cc2

InChI:
InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3

InChIKey:
KIGCGZUAVODHMD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.287

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Chemical structure download