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Deoxyhumulone

PubChem CID: 6450808

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Compound Synonyms Deoxyhumulone, 4-Deoxyhumulone, 4374-93-0, Humulone, 4-deoxy-, 2G8GOM6DZY, 4-Deoxy-humulone, UNII-2G8GOM6DZY, 3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone, 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one, 3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone, diprenylphlorisovalerophenone, 1-Butanone, 3-methyl-1-(2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, Desoxyhumulone, 1-BUTANONE, 3-METHYL-1-(2,4,6-TRIHYDROXY-3,5-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)-, 1-Butanone, 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-, DEOXYHUMULONE, 4-, SCHEMBL6125217, 3,5-diprenylphlorisovalerophenone, DTXSID20195922, CHEBI:134345, {3,5-bis(3-methyl-2-butenyl)-2,4,6-trihydroxyphenyl} (2-methylpropyl) ketone, 3-METHYL-1-(2,4,6-TRIHYDROXY-3,5-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)-1-BUTANONE, 3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9CI, 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 25.0
Description Isolated from hops (Humulus lupulus). 4-Deoxyhumulone is found in alcoholic beverages.
Isotope Atom Count 0.0
Molecular Complexity 464.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one
Prediction Hob 1.0
Class Organooxygen compounds
Xlogp 6.2
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Molecular Formula C21H30O4
Prediction Swissadme 0.0
Inchi Key NQYBQBZOHCACCR-UHFFFAOYSA-N
Fcsp3 0.4761904761904761
Logs -4.331
Rotatable Bond Count 7.0
State Solid
Logd 3.73
Synonyms 3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9CI, 3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone, 3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone, 4-Deoxy-humulone, Deoxyhumulone, Humulone, 4-deoxy-, 3,5-Diprenylphlorisovalerophenone, Diprenylphlorisovalerophenone, 3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9ci, 4-Deoxyhumulone
Compound Name Deoxyhumulone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 346.214
Formal Charge 0.0
Monoisotopic Mass 346.214
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 346.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Esol -5.615995400000001
Inchi InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3
Smiles CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
Nring 1.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Alkyl-phenylketones