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Name | CHEMBL571517 |
---|---|
Molecular formula | C37H54O3 |
IUPAC name | benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
Molecular weight | 546.836 |
Hydrogen bond acceptor | 3 |
Hydrogen bond donor | 1 |
XlogP | 10.0 |
Synonyms | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-benzyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate BDBM50303457 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-benzyl 9-hydroxy-5 a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate Benzylbetulinate SCHEMBL5534963 [ Show all ] |
Inchi Key | ADUKOIDWZQRBNQ-LYOFKBFXSA-N |
Inchi ID | InChI=1S/C37H54O3/c1-24(2)26-15-20-37(32(39)40-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-31,38H,1,13-23H2,2-7H3/t26-,27+,28-,29+,30-,31+,34-,35+,36+,37-/m0/s1 |
PubChem CID | 44626706 |
ChEMBL | CHEMBL571517 |
IUPHAR | N/A |
BindingDB | 50303457 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
3103 | G-protein coupled bile acid receptor 1 | Q8TDU6 | GPBAR1 | Homo sapiens (Human) | 330 |
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