Chikusetsusaponin Iva
Representations & DB's id
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| ChEBI: | CHEBI:67977 | |
|---|---|---|
| ChEMBL: | CHEMBL1095348 | |
| PubChem: | 13909684 | |
| IUPAC: | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 | |
| Standard InChI Key: | YOSRLTNUOCHBEA-SGVKAIFKSA-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](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 2.41 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 7 | |
| Molecular Weight: | 794.45 | |
| Topological polar surface area: | 233 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.905 | |
| Number of carbons: | 42 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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