Chikusetsusaponin-Iv
Representations & DB's id
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| ChEBI: | CHEBI:67975 | |
|---|---|---|
| ChEMBL: | CHEMBL1773982 | |
| PubChem: | 10079497 | |
| IUPAC: | (2S,3S,4R,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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 | |
| Standard InChI Key: | KQSFNXMDCOFFGW-GNDIVNLPSA-N | |
| SMILES: | OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)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@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O | |
Molecular propeties
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| AlogP: | 0.87 | |
|---|---|---|
| Hydrogen bonds acceptors: | 17 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 8 | |
| Molecular Weight: | 926.49 | |
| Topological polar surface area: | 292 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.915 | |
| Number of carbons: | 47 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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