Summary

IMPPAT Phytochemical identifier: IMPHY011541

Phytochemical name: Scopoletin

Synonymous chemical names:
6-methoxy-7-hydroxycoumarin, 6-methylxy-7-hydroxycoumarin, 7-hydroxy-6-methoxy coumarin(scopoletin), aesculin (β-methylaesculetin), scopoletin, scopoletin(6-methoxy-7-hydroxycoumarin), scopoletol, β-methyl-aesculetin (scopoletin)

External chemical identifiers:
CID:5280460, ChEMBL:CHEMBL71851, ChEBI:17488, ZINC:ZINC000000057733, FDASRS:KLF1HS0SXJ, SureChEMBL:SCHEMBL147702, MolPort-000-707-493

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2cc1O

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

InChIKey:
RODXRVNMMDRFIK-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10O

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: 1.082

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Chemical structure download