Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001238

Phytochemical name: Scoparone

Synonymous chemical names:
Escoparone, escoparone, Scopoletin methyl ether, 6,7-dimethoxy-coumarin, scopoletin methyl ether, 6,7-dimethylesculetin, 6,7-dimethylaesculetin, aesculetin dimethylether, 67-dimethoxy-2h-1-benzopyran-2-one, aesculetin-dimethyl-ether, scoparone, Scoparone, 6,7-dimethylcoumarin, scoparone (6,7-dimethoxycoumarin), scoparone(6,7-dimethoxycoumarin), 67-dimethoxycoumarin, 6,7-dimethoxycoumarin (ayapin), aesculetin-6,7-dimethyl-ether, aesculetin dimethyl ether, 6,7-dimethoxycoumarin, esculetin dimethyl ether, Esculetin dimethyl ether

External chemical identifiers:
CID:CID_8417, ChEMBL:CHEMBL325864, ChEBI:CHEBI:9055, ZINC:ZINC000000002067, FDASRS:H5841PDT4Y, SureChEMBL:SCHEMBL240777, MolPort-000-881-854

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1OC

InChI:
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

InChIKey:
GUAFOGOEJLSQBT-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10OC

Functional groups:
cOC, coc, c=O

Link to spectral information:
MSBNK-Univ_Toyama-TY000087

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.547

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Chemical structure download