ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL272427
CHEMBL272427
Compound Name TAUROURSODEOXYCHOLATE
ChEMBL Synonyms Ursodeoxy Cholic Acid
Max Phase 0
Trade Names
Molecular Formula C26H45NO6S

Additional synonyms for CHEMBL272427 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[ ...
Download SMILES
Standard InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19- ...
Download InChI
Standard InChI Key BHTRKEVKTKCXOH-LBSADWJPSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL272427

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
499.7 499.2968 3 7 132.31 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.42 - 2.13 -1.37 0 34 0.4

Structural Alerts

There are 5 structural alerts for CHEMBL272427. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BHTRKEVKTKCXOH-LBSADWJPSA-N
Wikipedia Tauroursodeoxycholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL272427



BindingDB 50236230
Brenda 154404 90015 29518 30431 103821 153419
ChEBI 80774
DrugBank DB08834
eMolecules 30152149 594563
FDA SRS 60EUX8MN5X
Guide to Pharmacology 4746
IBM Patent System 0040A0C34D6C9492DB15384EBDA56DD1
KEGG Ligand C16868
LipidMaps LMST05040015
Metabolights MTBLC80774
MolPort MolPort-003-959-640
Nikkaji J339.141H
PDBe 5D5
PubChem 9848818
PubChem: Thomson Pharma 14810899 14810898
SureChEMBL SCHEMBL40764
ZINC ZINC000003914813

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