Trigofoenoside A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1159453 | |
| PubChem: | 10440782 | |
| IUPAC: | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(7S,9S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,23+,24?,25?,26?,27?,28-,29-,30?,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45?/m1/s1 | |
| Standard InChI Key: | KNZSXKKCTOYLSV-CMFXVJOOSA-N | |
| SMILES: | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3[C@H](C)C(O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.83 | |
|---|---|---|
| Hydrogen bonds acceptors: | 18 | |
| Hydrogen bonds donors: | 11 | |
| Rotatable bonds: | 12 | |
| Number of rings: | 8 | |
| Molecular Weight: | 902.49 | |
| Topological polar surface area: | 287 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.956 | |
| Number of carbons: | 45 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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