Summary

IMPPAT Phytochemical identifier: IMPHY004054

Phytochemical name: Fraxinol

Synonymous chemical names:
5,7-dimethoxy-6-hydroxycoumarin (fraxinol), fraxinol

External chemical identifiers:
CID:3047739, ChEMBL:CHEMBL611349, ZINC:ZINC000014776066, FDASRS:U330651DTI, SureChEMBL:SCHEMBL7133703, MolPort-000-882-099

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2c(c1O)OC

InChI:
InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3

InChIKey:
PBPNOAHYDPHKFH-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10O))OC

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: 1.291

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Chemical structure download