TAUROLITHOCHOLIC ACID

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Synonyms
Status
Molecule Category Free-form

Structure

InChI Key QBYUNVOYXHFVKC-GBURMNQMSA-N
Smiles C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H45NO5S
Molecular Weight 483.72
AlogP 4.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 103.7
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Steroid-like ligand receptor
290-847 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 89.8-97.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
290-847 - - - 89.8-97.8

Cross References

Resources Reference
ChEBI 36259
ChEMBL CHEMBL408701
Guide to Pharmacology 4548
KEGG C02592
SureChEMBL SCHEMBL364160
ZINC ZINC000004095893
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