Silphioside F
Representations & DB's id
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| ChEBI: | CHEBI:37658 | |
|---|---|---|
| ChEMBL: | CHEMBL446866 | |
| PubChem: | 176079 | |
| IUPAC: | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 | |
| Standard InChI Key: | IUCHKMAZAWJNBJ-RCYXVVTDSA-N | |
| SMILES: | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C | |
Molecular propeties
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| AlogP: | 5.15 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 632.39 | |
| Topological polar surface area: | 154 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.889 | |
| Number of carbons: | 36 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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