(5R,5Ar)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,8,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-6-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL141117 | |
| PubChem: | 10452586 | |
| IUPAC: | (5R,5aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one | |
| Standard InChI: | InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12?,18-,19+/m1/s1 | |
| Standard InChI Key: | RFDMNXDDRXVJTM-PUIOOCGESA-N | |
| SMILES: | COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2Cc2c1cc1OCOc1c2 | |
Molecular propeties
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| AlogP: | 2.62 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 384.12 | |
| Topological polar surface area: | 83.4 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.381 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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