CHENODIOL

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 0GEI24LG0J
EPA CompTox DTXSID2020260

Structure

InChI Key RUDATBOHQWOJDD-BSWAIDMHSA-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 DailyMed
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
- - - - 37.88-71.62
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 37.88-71.62
Homo sapiens
- - - - 27-94
Plasmodium falciparum 3D7
- - - - 77-98
Trypanosoma brucei brucei
- - - - 11-100

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 16755
ChEMBL CHEMBL240597
DrugBank DB06777
DrugCentral 4361
FDA SRS 0GEI24LG0J
Human Metabolome Database HMDB0000518
Guide to Pharmacology 608
KEGG C02528
PDB JN3
PharmGKB PA165958403
PubChem 10133
SureChEMBL SCHEMBL25055
ZINC ZINC000003914808
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