(+)-Simulanol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1761711 | |
| PubChem: | 52918181 | |
| IUPAC: | 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol | |
| Standard InChI: | InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 | |
| Standard InChI Key: | SGRRPSBKBJVKJE-BMSLLPBFSA-N | |
| SMILES: | OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1cc(OC)c(c(c1)OC)O | |
Molecular propeties
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| AlogP: | 2.63 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 3 | |
| Molecular Weight: | 388.15 | |
| Topological polar surface area: | 97.6 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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