precursor

Showing entry for Humulone

Identification

PhytoHub ID
PHUB001400
Name
Humulone
Systematic Name
Not Available
Synonyms
  • humulon
  • α-lupulic acid
CAS Number
26472-41-3
Average Mass
362.466
Monoisotopic Mass
362.209324066
Chemical Formula
C21H30O5
IUPAC Name
(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
InChI Key
VMSLCPKYRPDHLN-OAQYLSRUSA-N
InChI Identifier
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(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
94.83
Refractivity
106.30349999999996
Polarizability
40.35017828863901
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.243042789896746
pKa (strongest acidic)
4.4460456775548
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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