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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL412272
CHEMBL412272
Compound Name DEOXY CHOLATE
ChEMBL Synonyms Deoxy Cholate
Max Phase 0
Trade Names
Molecular Formula C26H45NO6S

Additional synonyms for CHEMBL412272 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]3CC[C@@H]4C[ ...
Download SMILES
Standard InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20- ...
Download InChI
Standard InChI Key AWDRATDZQPNJFN-VAYUFCLWSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL412272

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 3.07 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 CHEMBL412272. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AWDRATDZQPNJFN-VAYUFCLWSA-N
Wikipedia Taurodeoxycholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL412272



BindingDB 50375592
Brenda 45178 1833 10791 90019
ChEBI 9410
eMolecules 29935252
FDA SRS 20668G0RPI
Human Metabolome Database HMDB0000896
IBM Patent System 7F6D6AE0E245157F16494DB98BB1011D
LINCS LSM-5477
LipidMaps LMST05040013
Metabolights MTBLC9410
Nikkaji J339.140J
PDBe 6SB
PubChem 2733768
PubChem: Thomson Pharma 85752426
SureChEMBL SCHEMBL27304
ZINC ZINC000004282168

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