4-Deoxyhumulone
Showing entry for 4-Deoxyhumulone
Identification
- PhytoHub ID
- PHUB001401
- Name
- 4-Deoxyhumulone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 346.467
- Monoisotopic Mass
- 346.214409446
- Chemical Formula
- C21H30O4
- IUPAC Name
- 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one
- InChI Key
- NQYBQBZOHCACCR-UHFFFAOYSA-N
- InChI Identifier
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(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.04e-02 g/l
- LogS (ALOGPS)
- -3.84
- LogP (ALOGPS)
- 4.24
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 77.76
- Refractivity
- 104.66559999999996
- Polarizability
- 40.26967944812846
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.662644525703825
- pKa (strongest acidic)
- 7.614550726665848
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 134345
- PubChem
- 6450808
- Chemistry Dashboard
- DTXSID20195922
- FooDB (Compounds)
- FDB015541
- PeakForestCompound
- 000853
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Humulone | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Alkyl-phenylketones
- Alternative Parent Names
- ["Acylphloroglucinols and derivatives", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acylphloroglucinol derivative", "Alkyl-phenylketone", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenetriol", "Benzenoid", "Benzoyl", "Butyrophenone", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phloroglucinol derivative", "Polyol", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Humulone | Beer | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass |
---|
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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