Oblonganoside I
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2253396 | |
| PubChem: | 76330021 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C41H66O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,20,22-34,42-49,51H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,36+,37+,38-,39-,40-,41+/m1/s1 | |
| Standard InChI Key: | OQQOYQUBUVPAAU-GONOXXPTSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | 0.9 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 9 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 7 | |
| Molecular Weight: | 782.45 | |
| Topological polar surface area: | 236 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.927 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|