(S)-3-Ethyl-7-Hydroxy-5,6-Dimethoxyphthalide
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL408147 | |
| PubChem: | 25135573 | |
| IUPAC: | (3S)-3-ethyl-7-hydroxy-5,6-dimethoxy-3H-2-benzofuran-1-one | |
| Standard InChI: | InChI=1S/C12H14O5/c1-4-7-6-5-8(15-2)11(16-3)10(13)9(6)12(14)17-7/h5,7,13H,4H2,1-3H3/t7-/m0/s1 | |
| Standard InChI Key: | XQERYNXDLZZXIC-ZETCQYMHSA-N | |
| SMILES: | CC[C@@H]1OC(=O)c2c1cc(OC)c(c2O)OC | |
Molecular propeties
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| AlogP: | 2.03 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 2 | |
| Molecular Weight: | 238.08 | |
| Topological polar surface area: | 65 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 12 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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