(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[(E)-2-(4-Hydroxy-3-Methoxyphenyl)Ethenyl]Phenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Representations & DB's id
| ||
| ChEBI: | CHEBI:6053 | |
|---|---|---|
| ChEMBL: | CHEMBL113339 | |
| PubChem: | 5281716 | |
| IUPAC: | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 | |
| Standard InChI Key: | KLPUXMNQDCUPNO-DXKBKAGUSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | 0.46 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 3 | |
| Molecular Weight: | 420.14 | |
| Topological polar surface area: | 149 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|