1-O-Caffeoyl-Beta-D-Glucopyranoside
Representations & DB's id
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| ChEBI: | CHEBI:614 | |
|---|---|---|
| ChEMBL: | CHEMBL482242 | |
| PubChem: | 5281761 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 | |
| Standard InChI Key: | WQSDYZZEIBAPIN-VBQORRLJSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -1.55 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 342.1 | |
| Topological polar surface area: | 157 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.4 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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