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Name | CHEMBL272041 |
---|---|
Molecular formula | C26H42O4 |
IUPAC name | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
Molecular weight | 418.618 |
Hydrogen bond acceptor | 4 |
Hydrogen bond donor | 1 |
XlogP | 6.8 |
Synonyms | Lithocholic acid 3-acetate BDBM50375582 SCHEMBL678540 (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid 3alpha-acetoxy-5beta-cholan-24-oic acid [ Show all ] |
Inchi Key | FCQRLHQHKFKTQE-HCTDMSSWSA-N |
Inchi ID | InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 |
PubChem CID | 7203539 |
ChEMBL | CHEMBL272041 |
IUPHAR | N/A |
BindingDB | 50375582 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
75139 | G-protein coupled bile acid receptor 1 | Q8TDU6 | GPBAR1 | Homo sapiens (Human) | 330 |
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