Identification

PhytoHub ID
PHUB002495
Name
Adhumulone
Systematic Name
Not Available
Synonyms
  • 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CAS Number
1128114-86-2
Average Mass
362.466
Monoisotopic Mass
362.209324066
Chemical Formula
C21H30O5
IUPAC Name
Not Available
InChI Key
LDXMPKMQIKGJFN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3
SMILES
CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.30e-01 g/l
LogS (ALOGPS)
-3.45
LogP (ALOGPS)
2.24
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Acyloins
Alternative Parent Names
["Cyclic ketones", "Enols", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Tertiary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyloin", "Alcohol", "Aliphatic homomonocyclic compound", "Cyclic ketone", "Enol", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Polyol", "Tertiary alcohol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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