4Alpha,5Alpha-Epoxybeilschmin B
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2204389 | |
| PubChem: | 71459474 | |
| IUPAC: | (1S,3S,4R,5S)-4,5-dimethyl-1,3-bis(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexane | |
| Standard InChI: | InChI=1S/C24H30O8/c1-13-20(14-9-16(25-3)21(29-7)17(10-14)26-4)31-24(23(13,2)32-24)15-11-18(27-5)22(30-8)19(12-15)28-6/h9-13,20H,1-8H3/t13-,20+,23+,24+/m1/s1 | |
| Standard InChI Key: | VPWGVHVPLFYMJZ-POAYHSMPSA-N | |
| SMILES: | COc1c(OC)cc(cc1OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c(c(c1)OC)OC | |
Molecular propeties
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| AlogP: | 4.09 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 4 | |
| Molecular Weight: | 446.19 | |
| Topological polar surface area: | 77.1 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.5 | |
| Number of carbons: | 24 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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