Fenugreekine
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1235132 | |
| PubChem: | 444170 | |
| IUPAC: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-1-ium-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate | |
| Standard InChI: | InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 | |
| Standard InChI Key: | LFERELMXERXKKQ-KMXXXSRASA-N | |
| SMILES: | O[C@@H]1[C@H](O)[C@H](O[C@H]1c1cccc(n1)C(=N)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | |
Molecular propeties
| ||
| AlogP: | -2.37 | |
|---|---|---|
| Hydrogen bonds acceptors: | 18 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 11 | |
| Number of rings: | 5 | |
| Molecular Weight: | 663.11 | |
| Topological polar surface area: | 327 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.476 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|