Pregomisin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1081697 | |
| PubChem: | 181796 | |
| IUPAC: | 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol | |
| Standard InChI: | InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+ | |
| Standard InChI Key: | RLRKIWSBYUZHIJ-OKILXGFUSA-N | |
| SMILES: | COc1c(O)cc(cc1OC)C[C@H]([C@H](Cc1cc(O)c(c(c1)OC)OC)C)C | |
Molecular propeties
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| AlogP: | 4.19 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 2 | |
| Molecular Weight: | 390.2 | |
| Topological polar surface area: | 77.4 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.455 | |
| Number of carbons: | 22 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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