HYODEOXYCHOLIC_ACID

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Synonyms
Status
Molecule Category Free-form
UNII 7A33Y6EHYK

Structure

InChI Key DGABKXLVXPYZII-SIBKNCMHSA-N
Smiles C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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
LXR-alpha agonist AGONIST PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 21-22
Plasmodium falciparum 3D7
- - - - 67-97
Trypanosoma brucei brucei
- - - - 1-94

Target Conservation

Protein: LXR-alpha
Description: Oxysterols receptor LXR-alpha
Organism : Homo sapiens
Q13133 ENSG00000025434

Related Entries

Cross References

Resources Reference
ChEBI 52023
ChEMBL CHEMBL272621
DrugBank DB11789
FDA SRS 7A33Y6EHYK
SureChEMBL SCHEMBL207643
ZINC ZINC000003918159
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