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Humulone

PubChem CID: 442911

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Compound Synonyms Humulone, 26472-41-3, alpha-Humulon, Humulon, (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, CHEBI:5769, CHEMBL3814665, 2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-, (6R)-, (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-butenyl)-2-(3-methyl-1-oxobutyl)-, (R)-, alpha-Bitter acid, a-Humulon, alpha Bitter acid, 1,4,6-Trihydroxy-1,3-bis(2-isopentenyl)-5-isovaleryl-3,5-cyclohexadien-2-on, alpha-Lupulic acid, (+)-humulone, (6S)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, Humulone (R-Humulone), (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo, (-)-(R)-Humulone, SCHEMBL144835, CHEMBL1592914, SCHEMBL13629033, SCHEMBL17584889, DTXSID501019081, HY-N6084, BDBM50177000, FH65574, NCGC00160174-01!HUMULONE, NCGC00160174-01, DA-69206, MS-25761, CS-0032512, NS00051310, G12204, AB-342/42478394, Q419456, ((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 #, 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Polyprenylated cyclic polyketides (Hop meroterpenoids)
Deep Smiles CC=CCC=CO)[C@]C=O)C=C6O))C=O)CCC)C))))))O)CC=CC)C)))))))))C
Heavy Atom Count 26.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 711.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P09917, O14684
Iupac Name (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT570
Xlogp 4.2
Gsk 4 400 Rule False
Molecular Formula C21H30O5
Scaffold Graph Node Bond Level O=C1C=CC=CC1
Prediction Swissadme 1.0
Inchi Key VMSLCPKYRPDHLN-OAQYLSRUSA-N
Silicos It Class Soluble
Fcsp3 0.5238095238095238
Logs -2.601
Rotatable Bond Count 7.0
Logd 1.045
Synonyms humulon, humulone
Esol Class Moderately soluble
Functional Groups CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, CO
Compound Name Humulone
Prediction Hob Swissadme 1.0
Exact Mass 362.209
Formal Charge 0.0
Monoisotopic Mass 362.209
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 362.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.258689200000001
Inchi InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
Smiles CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Meroterpenoids