Petunidin 3-Glucoside
Representations & DB's id
| ||
| ChEBI: | CHEBI:31985 | |
|---|---|---|
| ChEMBL: | CHEMBL1784264 | |
| PubChem: | 443651 | |
| IUPAC: | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 | |
| Standard InChI Key: | CCQDWIRWKWIUKK-QKYBYQKWSA-O | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | 0.39 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 4 | |
| Molecular Weight: | 480.13 | |
| Topological polar surface area: | 191 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.318 | |
| Number of carbons: | 22 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|