Juglanin
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL469440 | |
| PubChem: | 5318717 | |
| IUPAC: | 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | |
| Standard InChI: | InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1 | |
| Standard InChI Key: | POQICXMTUPVZMX-UXYNSRGZSA-N | |
| SMILES: | OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O | |
Molecular propeties
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| AlogP: | 0.39 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 4 | |
| Molecular Weight: | 418.09 | |
| Topological polar surface area: | 166 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.25 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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