Summary

IMPPAT Phytochemical identifier: IMPHY004553

Phytochemical name: Fraxetin

Synonymous chemical names:
fraxetin

External chemical identifiers:
CID:5273569, ChEMBL:CHEMBL54909, ChEBI:5169, ZINC:ZINC000000113309, FDASRS:CD3GD44O3K, SureChEMBL:SCHEMBL43472, MolPort-001-683-945

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2c(c1O)O

InChI:
InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3

InChIKey:
HAVWRBANWNTOJX-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10O))O

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: 1.3

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Chemical structure download