Oblonganoside C
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2269906 | |
| PubChem: | 16216647 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-27,29-35,42-49H,8-19H2,1-6H3/t20-,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+,35+,37+,38+,39-,40-,41+/m1/s1 | |
| Standard InChI Key: | SPUDUDKXAYSWJF-YNGDLQNLSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=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)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 1.85 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 7 | |
| Molecular Weight: | 764.43 | |
| Topological polar surface area: | 216 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.878 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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