Oblonganoside H
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2253395 | |
| PubChem: | 21604043 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1 | |
| Standard InChI Key: | WCHBFWOEFOZHMK-WRNGJEEHSA-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](C2(C)C)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: | 1.93 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 7 | |
| Molecular Weight: | 766.45 | |
| Topological polar surface area: | 216 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.927 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|