[28-O-Beta-D-Glucopyranosyloleanolic Acid 3-O-Beta-D-Galactopyranosyl(1->3)-Beta-D-Glucuronopyranoside-6-O-N-Butyl Ester]
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL493640 | |
| PubChem: | 16099401 | |
| 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]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate | |
| Standard InChI: | InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26-41,43-45,53-62H,9-10,12-24H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+,40-,41-,43-,44-,45+,49-,50+,51+,52-/m0/s1 | |
| Standard InChI Key: | MGYFZCUYTCZBNN-CUWBYJHPSA-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 | |
Molecular propeties
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| AlogP: | -3.5306 | |
|---|---|---|
| Hydrogen bonds acceptors: | 19 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 14 | |
| Number of rings: | 8 | |
| Molecular Weight: | 1012.56 | |
| Topological polar surface area: | 301 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.923 | |
| Number of carbons: | 52 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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