DEOXYCHOLIC ACID

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D11AX24
UNII 005990WHZZ
EPA CompTox DTXSID0042662

Structure

InChI Key KXGVEGMKQFWNSR-LLQZFEROSA-N
Smiles 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@]12C
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

Mechanism of Action Action Reference
Cell membrane disrupting agent DISRUPTING AGENT FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 82.57-96.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 82.57-96.9
Homo sapiens
- - - - 9-50
Plasmodium falciparum 3D7
- - - - 59-100
Trypanosoma brucei brucei
- - - - 2-100

Related Entries

Cross References

Resources Reference
ChEBI 28834
ChEMBL CHEMBL406393
DrugBank DB03619
DrugCentral 4988
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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