3-O-Beta-D-Xylopyranosyl-3Beta-Hydroxyurs-12,18(19)-Dien-28-Oic Acid 28-Beta-D-Glucopyranosyl Ester
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2269905 | |
| PubChem: | 76312408 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-27,29-35,42-48H,9-19H2,1-7H3/t20-,23-,24-,25+,26-,27+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1 | |
| Standard InChI Key: | LAJREHMDUQCCEI-NFIAZQJGSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[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: | 2.88 | |
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| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 7 | |
| Molecular Weight: | 748.44 | |
| Topological polar surface area: | 196 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.878 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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