Lupulone
Representations & DB's id
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| ChEBI: | CHEBI:6574 | |
|---|---|---|
| ChEMBL: | CHEMBL480267 | |
| PubChem: | 68051 | |
| IUPAC: | 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one | |
| Standard InChI: | InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3 | |
| Standard InChI Key: | WPVSVIXDXMNGGN-UHFFFAOYSA-N | |
| SMILES: | CC(=CCC1=C(O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C(=O)CC(C)C)C | |
Molecular propeties
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| AlogP: | 6.86 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 1 | |
| Molecular Weight: | 414.28 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.615 | |
| Number of carbons: | 26 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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