Summary

IMPPAT Phytochemical identifier: IMPHY011395

Phytochemical name: Scoparone

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

External chemical identifiers:
CID:8417, ChEMBL:CHEMBL325864, ChEBI:9055, ZINC:ZINC000000002067, FDASRS:H5841PDT4Y, SureChEMBL:SCHEMBL240777, MolPort-000-881-854

---

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:
c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

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

---

Chemical structure download