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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL225024
CHEMBL225024
Compound Name SCOPOLIN
ChEMBL Synonyms Scopolin
Max Phase 0
Trade Names
Molecular Formula C16H18O9

Additional synonyms for CHEMBL225024 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C=CC(=O)Oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H ...
Download SMILES
Standard InChI InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16- ...
Download InChI
Standard InChI Key SGTCGCCQZOUMJJ-YMILTQATSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL225024

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
354.3 354.0951 -1.02 4 138.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.71 - -1.56 -1.56 2 25 0.51

Structural Alerts

There are 8 structural alerts for CHEMBL225024. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SGTCGCCQZOUMJJ-YMILTQATSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL225024



BindingDB 50428428
Brenda 56651 111775 111774 126898 7283 108599 111773 112674
ChEBI 16065
FDA SRS 1Y49270PY8
IBM Patent System DD83106A57BA1AD182B1222E29DFEB62
KEGG Ligand C01527
Metabolights MTBLC16065
MolPort MolPort-001-683-953
Nikkaji J821.135C
PubChem 439514
PubChem: Thomson Pharma 14953134
Rhea 16065
SureChEMBL SCHEMBL1674804
ZINC ZINC000004082214

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