Beilschmin A
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2204391 | |
| PubChem: | 22297613 | |
| IUPAC: | 6-[(2R,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole | |
| Standard InChI: | InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21+/m0/s1 | |
| Standard InChI Key: | RKSBJQZDPAGEQW-BKOMJCAWSA-N | |
| SMILES: | COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 | |
Molecular propeties
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| AlogP: | 4.53 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 4 | |
| Molecular Weight: | 416.18 | |
| Topological polar surface area: | 64.6 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.478 | |
| Number of carbons: | 23 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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