Identification

PhytoHub ID
PHUB001025
Name
Perillyl aldehyde metabolite 4
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
4-isopropylbenzoic acid
InChI Key
CKMXAIVXVKGGFM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
SMILES
CC(C)C1=CC=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.77e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
2.86
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
47.505
Polarizability
18.076735656058943
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.234588373675136
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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
Aromatic monoterpenoids
Alternative Parent Names
["Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Organooxygen compounds", "Phenylpropanes"]
External Descriptor Annotations
["cumic acid"]
Substituent Names
["Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane"]

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 4rabbiturineNot AvailableC10H12O2164.083729626 Publications
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