(5Ar,8Ar,9R)-4-Hydroxy-9-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One
Representations & DB's id
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| ChEBI: | CHEBI:10324 | |
|---|---|---|
| ChEMBL: | CHEMBL95972 | |
| PubChem: | 92129 | |
| IUPAC: | (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one | |
| Standard InChI: | InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 | |
| Standard InChI Key: | JGGWNGRBXJWAOC-HKJPBSJPSA-N | |
| SMILES: | COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O | |
Molecular propeties
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| AlogP: | 2.32 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 400.12 | |
| Topological polar surface area: | 104 | |
| 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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