GLYCOCHOLIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII G59NX3I3RT
EPA CompTox DTXSID2047436

Structure

InChI Key RFDAIACWWDREDC-FRVQLJSFSA-N
Smiles C[C@H](CCC(=O)NCC(=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]3C[C@H](O)[C@]12C
InChI
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H43NO6
Molecular Weight 465.63
AlogP 2.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 127.09
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 33.0

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
- - - - -9.8-66.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - -9.8-66.4

Cross References

Resources Reference
ChEBI 17687
ChEMBL CHEMBL411070
FDA SRS G59NX3I3RT
Guide to Pharmacology 4544
KEGG C01921
PDB GCH
PubChem 10140
SureChEMBL SCHEMBL29022
ZINC ZINC000008143774
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