URSODIOL

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 724L30Y2QR
EPA CompTox DTXSID6023731

Structure

InChI Key RUDATBOHQWOJDD-UZVSRGJWSA-N
Smiles C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,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
Bile acid receptor FXR agonist AGONIST PubMed PubMed PubMed
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
- - - - 70.93-149.71
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 70.93-149.71

Target Conservation

Protein: Bile acid receptor FXR
Description: Bile acid receptor
Organism : Homo sapiens
Q96RI1 ENSG00000012504

Related Entries

Cross References

Resources Reference
ChEBI 9907
ChEMBL CHEMBL1551
DrugBank DB01586
DrugCentral 2797
FDA SRS 724L30Y2QR
Human Metabolome Database HMDB0000946
Guide to Pharmacology 7104
KEGG C07880
PDB IU5
PharmGKB PA451837
PubChem 31401
SureChEMBL SCHEMBL27200
ZINC ZINC000003914809
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