Kalopanax-Saponin F
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1833984 | |
| PubChem: | 14309062 | |
| 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-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1 | |
| Standard InChI Key: | CAVHSWOJPOOWEG-HJFAYSLPSA-N | |
| SMILES: | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[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@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -4.4024 | |
|---|---|---|
| Hydrogen bonds acceptors: | 23 | |
| Hydrogen bonds donors: | 13 | |
| Rotatable bonds: | 12 | |
| Number of rings: | 9 | |
| Molecular Weight: | 1088.54 | |
| Topological polar surface area: | 371 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.925 | |
| Number of carbons: | 53 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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