2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1159535 | |
| PubChem: | 13093776 | |
| IUPAC: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | |
| Standard InChI: | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1 | |
| Standard InChI Key: | PEFNSGRTCBGNAN-RQXATKFSSA-N | |
| SMILES: | OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 4 | |
| Molecular Weight: | 448.1 | |
| Topological polar surface area: | 186 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |