ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL490533
CHEMBL490533
Compound Name CANADINE
ChEMBL Synonyms Canadine | (-)-Tetrahydroberberine
Max Phase 0
Trade Names
Molecular Formula C20H21NO4

Additional synonyms for CHEMBL490533 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC
Standard InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25- ...
Download InChI
Standard InChI Key VZTUIEROBZXUFA-INIZCTEOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL490533

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
339.4 339.1471 3.4 2 40.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.53 2.82 2.76 2 25 0.84

Structural Alerts

There are no structural alerts for CHEMBL490533

Compound Cross References

ChemSpider ChemSpider:VZTUIEROBZXUFA-INIZCTEOSA-N
Wikipedia Canadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL490533



ACToR 5096-57-1
BindingDB 50429047
Brenda 7959 7962
ChEBI 16592
EPA CompTox Dashboard DTXSID10110003
FDA SRS Q97V5BUT9D
IBM Patent System 84F7D318B45E4D42ADF89EB1A784425F
KEGG Ligand C03329
Mcule MCULE-6909489981
Metabolights MTBLC16592
Nikkaji J71.178K
PubChem 21171
PubChem: Thomson Pharma 15846924
SureChEMBL SCHEMBL432394
ZINC ZINC000019701796

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