DEOXYCHOLIC ACID

Search structure
Trade Names:
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D11AX24
UNII: 005990WHZZ

Structure
InChI Key KXGVEGMKQFWNSR-LLQZFEROSA-N
Smile C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40O4
Molecular Weight 392.58
AlogP 4.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 77.76
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
DISRUPTING AGENT Cell membrane disrupting agent FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- - 16000-16000 - -
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
1250 - - - -
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
45000-50000 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 83

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lipoma 2 D008067 ClinicalTrials
Neurofibroma 1 D009455 ClinicalTrials
Obesity 0 D009765 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
29.69
Injury, poisoning and procedural complications
23.21
Skin and subcutaneous tissue disorders
15.12
Nervous system disorders
9.59
Vascular disorders
4.08
Musculoskeletal and connective tissue disorders
4.05
Gastrointestinal disorders
3.79
Immune system disorders
2.09

Cross References

Resources Reference
CAS NUMBER 83-44-3
ChEBI 28834
ChEMBL CHEMBL406393
DrugBank DB03619
DrugCentral 4988
EPA CompTox DTXSID0042662
FDA SRS 005990WHZZ
Human Metabolome Database HMDB0000626
Guide to Pharmacology 610
KEGG C04483
PDB DXC
PubChem 222528
SureChEMBL SCHEMBL4300
ZINC ZINC000003914810
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