Lupulone A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL480268 | |
| PubChem: | 11223675 | |
| IUPAC: | 7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one | |
| Standard InChI: | InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 | |
| Standard InChI Key: | WOAGFYGUGHOSMR-UHFFFAOYSA-N | |
| SMILES: | CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C | |
Molecular propeties
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| AlogP: | 6.31 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 2 | |
| Molecular Weight: | 412.26 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.577 | |
| Number of carbons: | 26 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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