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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL325864
CHEMBL325864
Compound Name SCOPARONE
ChEMBL Synonyms 6,7-Dimethoxycoumarin | 6,7-Dimethylcoumarine | Aesculetin Dimethyl Ether | Scoparone
Max Phase 0
Trade Names
Molecular Formula C11H10O4

Additional synonyms for CHEMBL325864 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2OC(=O)C=Cc2cc1OC
Standard InChI InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h ...
Download InChI
Standard InChI Key GUAFOGOEJLSQBT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL325864

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
206.2 206.0579 1.81 2 48.67 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.33 1.33 2 15 0.7

Structural Alerts

There are 7 structural alerts for CHEMBL325864. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GUAFOGOEJLSQBT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL325864



ACToR 120-08-1
BindingDB 50361374
Brenda 97143
ChEBI 9055
ChemicalBook CB3486326
eMolecules 492331
EPA CompTox Dashboard DTXSID10152640
FDA SRS H5841PDT4Y
Human Metabolome Database HMDB0030818
IBM Patent System 0F89A925624CF31744F1488E16AD5FA5
KEGG Ligand C09311
Mcule MCULE-1591753422
MolPort MolPort-000-881-854
Nikkaji J5.319H
PubChem 8417
PubChem: Drugs of the Future 12015297
PubChem: Thomson Pharma 14773197
SureChEMBL SCHEMBL240777
ZINC ZINC000000002067

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/GUAFOGOEJLSQBT-UHFFFAOYSA-N spacer
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