{28-O-Beta-D-Glucopyranosyloleanolic Acid 3-O-Beta-D-Glucopyranosyl(1->2)-[Beta-D-Galactopyranosyl(1->3)]-Beta-D-Glucuronopyranoside-6-O-N-Butyl Ester}
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL498944 | |
| PubChem: | 16099398 | |
| IUPAC: | butyl (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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate | |
| Standard InChI: | InChI=1S/C58H94O24/c1-9-10-21-74-47(72)45-43(71)44(79-48-40(68)37(65)34(62)28(23-59)75-48)46(81-49-41(69)38(66)35(63)29(24-60)76-49)51(80-45)78-33-14-15-55(6)31(54(33,4)5)13-16-57(8)32(55)12-11-26-27-22-53(2,3)17-19-58(27,20-18-56(26,57)7)52(73)82-50-42(70)39(67)36(64)30(25-61)77-50/h11,27-46,48-51,59-71H,9-10,12-25H2,1-8H3/t27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,48-,49-,50-,51+,55-,56+,57+,58-/m0/s1 | |
| Standard InChI Key: | MSZGEPBXRLRWRI-LYSUEEDTSA-N | |
| SMILES: | CCCCOC(=O)[C@H]1O[C@@H](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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | -5.2775 | |
|---|---|---|
| Hydrogen bonds acceptors: | 24 | |
| Hydrogen bonds donors: | 13 | |
| Rotatable bonds: | 17 | |
| Number of rings: | 9 | |
| Molecular Weight: | 1174.61 | |
| Topological polar surface area: | 380 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.931 | |
| Number of carbons: | 58 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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