| Phytochemical Name : Humulone |
| PCNDIDH0061 |
| Pubchem CID : 442911 |
| Molecular formula: C21H30O5 |
| Canonical SMILES : CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O |
Synonymes : Humulone|26472-41-3|Humulon|alpha-Humulon|alpha-Bitter acid|CHEMBL3814665|(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one|(6R)-3,5,6-Trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone|(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one|2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methyl-2-butenyl)-, (R)-(-)-|2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-|2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-, (R)-|1,4,6-Trihydroxy-1,3-bis(2-isopentenyl)-5-isovaleryl-3,5-cyclohexadien-2-on|alpha-Lupulic acid|(+)-humulone|(-)-(R)-Humulone|SCHEMBL144835|CHEBI:5769|CHEMBL1592914|SCHEMBL13629033|SCHEMBL17584889|DTXSID501019081|(6R)-3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one|HY-N6084|BDBM50177000|NCGC00160174-01!HUMULONE|NCGC00160174-01|(6S)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one|MS-25761|CS-0032512|Q419456|(4R)-3,4,5-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-isovaleryl-2,5-cyclohexadien-1-one|((r)-3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(3-methyl-1oxobutyl)-2,4-cyclohexadien-1-one)|3,5,6-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one # |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.180 |
| Log Po/w (XLOGP3) : 4.180 |
| Log Po/w (WLOGP) : 4.250 |
| Log Po/w (MLOGP) : 1.130 |
| Log Po/w (SILICOS-IT) : 4.190 |
| Consensus Log Po/w : 3.390 |