TAURODEOXYCHOLIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 20668G0RPI
EPA CompTox DTXSID00873418

Structure

InChI Key AWDRATDZQPNJFN-VAYUFCLWSA-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]3C[C@H](O)[C@]12C
InChI
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H45NO6S
Molecular Weight 499.71
AlogP 3.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 123.93
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0

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
680-790 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 61.4-85.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
680-790 - - - 61.4-85.3

Cross References

Resources Reference
ChEBI 9410
ChEMBL CHEMBL412272
FDA SRS 20668G0RPI
Human Metabolome Database HMDB0000896
PDB 6SB
SureChEMBL SCHEMBL27304
ZINC ZINC000004282168
CONTENTS