precursor

Showing entry for Perillyl aldehyde

Identification

PhytoHub ID
PHUB000076
Name
Perillyl aldehyde
Systematic Name
Not Available
Synonyms
  • Perillaldehyde
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
InChI Key
RUMOYJJNUMEFDD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
SMILES
[H]C(=O)C1=CCC(CC1)C(C)=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.81e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
2.97
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
47.272099999999995
Polarizability
17.622920331959506
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.326978487493531
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Perillyl aldehyde 4-isopropylbenzoic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Perillyl aldehyde Perillic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691 Publications
Perillyl aldehyde (-)-Perillyl alcoholrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications
Perillyl aldehyde Dihydroperillyl alcoholrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H18O154.1357652 Publications
Perillyl aldehyde Perillyl aldehyde metabolite 4rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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