Lupulone B
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL479882 | |
| PubChem: | 11258041 | |
| IUPAC: | 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one | |
| Standard InChI: | InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3 | |
| Standard InChI Key: | MJXCRNGPAMBYDU-UHFFFAOYSA-N | |
| SMILES: | CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C | |
Molecular propeties
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| AlogP: | 5.92 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 2 | |
| Molecular Weight: | 398.25 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.56 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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