Berchemol-4'-O-Beta-D-Glucoside
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL522776 | |
| PubChem: | 10995118 | |
| IUPAC: | (2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C26H34O12/c1-34-18-9-14(4-5-16(18)29)24-26(33,12-28)15(11-36-24)7-13-3-6-17(19(8-13)35-2)37-25-23(32)22(31)21(30)20(10-27)38-25/h3-6,8-9,15,20-25,27-33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 | |
| Standard InChI Key: | ZEQWUXOJEZKMOA-MJBJHNMPSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2CO[C@@H]([C@@]2(O)CO)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.76 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 4 | |
| Molecular Weight: | 538.21 | |
| Topological polar surface area: | 188 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.538 | |
| Number of carbons: | 26 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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