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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 2.37 7 144.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 1 8 5 1


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
Human Metabolome Database HMDB0000036
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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