Oblonganoside M
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2253401 | |
| PubChem: | 76315518 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C41H66O14/c1-36(2)13-15-41(35(51)55-34-31(49)29(47)28(46)22(17-42)53-34)16-14-39(5)20(26(41)32(36)50)7-8-24-37(3)11-10-25(54-33-30(48)27(45)21(44)18-52-33)38(4,19-43)23(37)9-12-40(24,39)6/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,37+,38+,39-,40-,41+/m1/s1 | |
| Standard InChI Key: | SLDDOPKHRWHRBZ-PRKVZQOTSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3[C@@H](C(CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| 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. |
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