DEHYDROCHOLIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII NH5000009I
EPA CompTox DTXSID2022888

Structure

InChI Key OHXPGWPVLFPUSM-KLRNGDHRSA-N
Smiles C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChI
InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34O5
Molecular Weight 402.53
AlogP 4.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 88.51
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

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
- - - - 80.16-88.23
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 80.16-88.23

Related Entries

Cross References

Resources Reference
ChEBI 31459
ChEMBL CHEMBL514446
DrugBank DB11622
DrugCentral 794
FDA SRS NH5000009I
KEGG C13154
PubChem 6674
SureChEMBL SCHEMBL26391
ZINC ZINC000003860869
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