Identification

PhytoHub ID
PHUB001023
Name
Perillyl aldehyde metabolite 2
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
[4-(prop-1-en-2-yl)cyclohexyl]methanol
InChI Key
GMYHXOPIKMGWOM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3
SMILES
CC(=C)C1CCC(CO)CC1
Structure

Calculated Properties

Solubility (ALOGPS)
6.76e-01 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
2.88
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
47.482
Polarizability
19.160630999140324
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.6427340361347467
pKa (strongest acidic)
17.643040612403414
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Perillyl aldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Menthane monoterpenoids
Alternative Parent Names
["Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Primary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Primary alcohol"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Perillyl aldehydeMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Perillyl aldehyde Perillyl aldehyde metabolite 2rabbiturineNot AvailableC10H18O154.1357652 Publications
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