Perillyl aldehyde metabolite 2
Showing entry for Perillyl aldehyde metabolite 2
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
Structure for Perillyl aldehyde metabolite 2
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
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Perillyl aldehyde | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
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 from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Perillyl aldehyde | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Perillyl aldehyde | Perillyl aldehyde metabolite 2 | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H18O | 154.1357652 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available