3Beta,23-Dihydroxyurs-12,19(20)-Dien-28-Oic Acid28-Beta-D-Glucopyranosyl Ester
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2269903 | |
| PubChem: | 76323251 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,22-30,37-42H,8-18H2,1-6H3/t22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1 | |
| Standard InChI Key: | RSOHUYFQKASAML-YUYYATAMSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 3.38 | |
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| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 632.39 | |
| Topological polar surface area: | 157 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.861 | |
| Number of carbons: | 36 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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