Chikusetsusaponin-V
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1773985 | |
| PubChem: | 54587153 | |
| IUPAC: | (2S,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]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C48H76O18/c1-43(2)14-16-48(42(60)66-40-36(57)34(55)32(53)27(21-50)63-40)17-15-46(6)22(23(48)19-43)8-9-29-45(5)12-11-30(44(3,4)28(45)10-13-47(29,46)7)64-41-37(24(51)18-25(61-41)38(58)59)65-39-35(56)33(54)31(52)26(20-49)62-39/h8,23-37,39-41,49-57H,9-21H2,1-7H3,(H,58,59)/t23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33-,34-,35+,36+,37+,39-,40-,41-,45-,46+,47+,48-/m0/s1 | |
| Standard InChI Key: | WVYNRFBVQSJKDW-ZZLJBADYSA-N | |
| SMILES: | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[C@H](O[C@H]2O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 1.26 | |
|---|---|---|
| Hydrogen bonds acceptors: | 17 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 8 | |
| Molecular Weight: | 940.5 | |
| Topological polar surface area: | 292 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.917 | |
| Number of carbons: | 48 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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