1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL458708 | |
| PubChem: | 25168170 | |
| IUPAC: | 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one | |
| Standard InChI: | InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7?,11-,14-,15+,16-,17-/m1/s1 | |
| Standard InChI Key: | MMJKSUJYDHTZJV-NZACEUBZSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)C(CC)C)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.49 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 2 | |
| Molecular Weight: | 372.14 | |
| Topological polar surface area: | 157 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.588 | |
| Number of carbons: | 17 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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