(3S)-Vestitone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL253038 | |
| PubChem: | 44446897 | |
| IUPAC: | (3S)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one | |
| Standard InChI: | InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m1/s1 | |
| Standard InChI Key: | WQCJOKYOIJVEFN-CYBMUJFWSA-N | |
| SMILES: | COc1ccc(c(c1)O)[C@H]1COc2c(C1=O)ccc(c2)O | |
Molecular propeties
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| AlogP: | 2.47 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 286.08 | |
| Topological polar surface area: | 76 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.188 | |
| Number of carbons: | 16 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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