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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL185878
CHEMBL185878
Compound Name TAUROCHENODEOXYCHOLATE
ChEMBL Synonyms Taurochenodeoxycholic acid
Max Phase 0
Trade Names
Molecular Formula C26H45NO6S

Additional synonyms for CHEMBL185878 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[C ...
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Standard InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19- ...
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Standard InChI Key BHTRKEVKTKCXOH-BJLOMENOSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL185878. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL185878

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

Compound Cross References

ChemSpider ChemSpider:BHTRKEVKTKCXOH-BJLOMENOSA-N
Wikipedia Taurochenodeoxycholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL185878



ACToR 516-35-8
BindingDB 50375595
ChEBI 16525
Guide to Pharmacology 4747
Human Metabolome Database HMDB00951
IBM Patent System 91C4257CF539BD1CC3994AF3A843D1A5
KEGG Ligand C05465
Nikkaji J13.987D
PDBe TUD
PubChem 387316
PubChem: Thomson Pharma 15680651
Recon tdchola
SureChEMBL SCHEMBL56780

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