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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1478
CHEMBL1478
Compound Name LITHOCHOLIC ACID
ChEMBL Synonyms Litocholic Acid | Lithocholic Acid | Lithocholate
Max Phase 0
Trade Names
Molecular Formula C24H40O3

Additional synonyms for CHEMBL1478 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14- ...
Download InChI
Standard InChI Key SMEROWZSTRWXGI-HVATVPOCSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1478

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
376.6 376.2977 5.18 4 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 3 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 6.64 4.03 0 27 0.71

Structural Alerts

There are no structural alerts for CHEMBL1478

Compound Cross References

ChemSpider ChemSpider:SMEROWZSTRWXGI-HVATVPOCSA-N
PubChem SID: 144209066 SID: 144213108 SID: 17389842 SID: 26752953 SID: 26752955 SID: 519980 SID: 56463230
Wikipedia Lithocholic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1478



ACToR 434-13-9
BindingDB 50236238
Brenda 1325 3644 74682 91571
ChEBI 16325
eMolecules 30512995 29538487 30555476
EPA CompTox Dashboard DTXSID6020779
FDA SRS 5QU0I8393U
Guide to Pharmacology 611
IBM Patent System 9AEADA6137BC5AAF5C6D6028B6B858ED
KEGG Ligand C03990
LINCS LSM-5371
LipidMaps LMST04010003
Metabolights MTBLC16325
MolPort MolPort-001-794-648
Nikkaji J1.532F
PDBe 4OA
PubChem 9903
PubChem: Thomson Pharma 16088120 14779920
Selleck lithocholic-acid
SureChEMBL SCHEMBL28449
ZINC ZINC000003918156

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