Summary

IMPPAT Phytochemical identifier: IMPHY004391

Phytochemical name: Daphnetin

Synonymous chemical names:
7,8-dihydroxycoumarin, 78-dihydroxycoumarin, daphnetin

External chemical identifiers:
CID:5280569, ChEMBL:CHEMBL244948, ChEBI:17313, ZINC:ZINC000000057753, FDASRS:XC84571RD2, SureChEMBL:SCHEMBL128212, MolPort-000-881-189

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(O)c(cc2)O

InChI:
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

InChIKey:
ATEFPOUAMCWAQS-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cO)ccc6))O

Functional groups:
c=O, cO, 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: 1.512

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Chemical structure download