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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL224867
CHEMBL224867
Compound Name TAUROCHOLATE
ChEMBL Synonyms N-Choloyltaurine | Taurocholate | Sodium Taurocholate | Cholic acid taurine conjugate | Cholaic acid
Max Phase 0
Trade Names
Molecular Formula C26H45NO7S

Additional synonyms for CHEMBL224867 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 ...
Download SMILES
Standard InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18- ...
Download InChI
Standard InChI Key WBWWGRHZICKQGZ-HZAMXZRMSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL224867

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
515.7 515.2917 1.9 7 152.54 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 1 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.42 - .25 -3.25 0 35 0.33

Structural Alerts

There are 5 structural alerts for CHEMBL224867. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WBWWGRHZICKQGZ-HZAMXZRMSA-N
Wikipedia Taurocholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL224867



ACToR 113341-22-3
BindingDB 50375594
Brenda 2289 105693 45181 154398 153413 1260
ChEBI 28865
DrugBank DB04348
FDA SRS 5E090O0G3Z
Guide to Pharmacology 4547 4546
IBM Patent System 0A01BA80DC612DA2B97DBC723043925E
LINCS LSM-5866
LipidMaps LMST05040001
Metabolights MTBLC28865
Nikkaji J8.603G
PDBe TCH
PubChem 6675
PubChem: Thomson Pharma 15805741
Recon tchola
SureChEMBL SCHEMBL3705
ZINC ZINC000008214684

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