CHOLIC ACID

Search structure
Trade Names:
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A05AA03
UNII: G1JO7801AE

Structure
InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N
Smile C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40O5
Molecular Weight 408.58
AlogP 3.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 97.99
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 17.56
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -39.38-2.71
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Steroid-like ligand receptor
7720-41500 5300 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
45000-73000 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 40.8-75.03

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Fatty Liver 2 D005234 ClinicalTrials
Smith-Lemli-Opitz Syndrome 1 D019082 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
18.34
Investigations
14.03
General disorders and administration site conditions
9.04
Respiratory, thoracic and mediastinal disorders
8.54
Infections and infestations
7.78
Nervous system disorders
7.1
Vascular disorders
5.07
Metabolism and nutrition disorders
4.9
Skin and subcutaneous tissue disorders
4.65
Hepatobiliary disorders
3.72
Injury, poisoning and procedural complications
3.55
Psychiatric disorders
2.45

Cross References

Resources Reference
CAS NUMBER 81-25-4
ChEBI 16359
ChEMBL CHEMBL205596
DrugBank DB02659
DrugCentral 3096
EPA CompTox DTXSID6040660
FDA SRS G1JO7801AE
Human Metabolome Database HMDB00619
Guide to Pharmacology 609
KEGG C00695
PDB CHD
PharmGKB PA166160055
PubChem 221493
SureChEMBL SCHEMBL27461
ZINC ZINC000006858022
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