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

Structural Alerts

There are no structural alerts for CHEMBL490533

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

Compound Cross References

ChemSpider ChemSpider:VZTUIEROBZXUFA-INIZCTEOSA-N
Wikipedia Canadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL490533



ACToR 5096-57-1
BindinDB 50429047
ChEBI 16592
FDA SRS Q97V5BUT9D
IBM Patent System 84F7D318B45E4D42ADF89EB1A784425F
IBM Patents US7682616 US7618639 US20090035391 US6453610 EP1400166A1 US4657861 US20090155377 US20070104728 WO2000050053A1 WO2001062089A1 EP0154035A2 US20080089946 US20100119629 US20080081046 US20080063658 US6615537 US20080160042 US7604823 US20080038196 US20100303935 US7625587 WO2004011017A1 US20060150283 WO2009045443A2 US20060048240 US20090263500 US20090226548 US20040091556 WO2009133458A1 WO2001010193A1 EP1986750A2 US20080176754 US7303772 EP1400166B1 US20100037355 US20050233011 US5876728 EP0227794A1 US7553501 EP2188630A2 WO2009089442A1 US20100285001 US20070275008 US7390512 WO1997039355A1 WO2007059441A2 US20090180999 US20080081781 US20070098649 WO2007038610A2 WO2010104595A1 US20080118582 US20090269395 US3943251 US20080124404 US20030019153 US4719111 EP1199923B1 WO2004093876A2 US20100143397 US7771757 US20100143398 WO2008067070A2 WO2007029187A2 US6440448 US20020007588 US7682617 US20090196941 US20070214517
KEGG Ligand C03329
Mcule MCULE-6909489981
Nikkaji J71.178K
PubChem 21171
PubChem: Thomson Pharma 15846924
SureChEMBL SCHEMBL432394
ZINC ZINC19701796

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