Caryophyllene-5,6-oxide-2,12-glycol
Showing entry for Caryophyllene-5,6-oxide-2,12-glycol
Identification
- PhytoHub ID
- PHUB000929
- Name
- Caryophyllene-5,6-oxide-2,12-glycol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 254.37
- Monoisotopic Mass
- 254.188194697
- Chemical Formula
- C15H26O3
- IUPAC Name
- (1R,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol
- InChI Key
- OHDVDXBNIVPOOL-OIPGIEPVSA-N
- InChI Identifier
InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12?,14?,15?/m1/s1
- SMILES
[H][C@]12CC(C)(C)[C@]1([H])CCC1(C)OC1CCC2(O)CO
- Structure
Structure for Caryophyllene-5,6-oxide-2,12-glycol
Calculated Properties
- Solubility (ALOGPS)
- 6.79e-01 g/l
- LogS (ALOGPS)
- -2.57
- LogP (ALOGPS)
- 1.49
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 52.989999999999995
- Refractivity
- 69.66120000000001
- Polarizability
- 28.71016761055759
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.075601029783077
- pKa (strongest acidic)
- 13.688803396051544
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caryophyllen-beta | Terpenoids | Sesquiterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Sesquiterpenoids
- Alternative Parent Names
- ["1,2-diols", "Cyclic alcohols and derivatives", "Dialkyl ethers", "Epoxides", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Caryophyllane sesquiterpenoid", "Cyclic alcohol", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxirane", "Primary alcohol", "Sesquiterpenoid", "Tertiary 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 | |||
|---|---|---|---|---|---|
| Caryophyllen-beta | Grape | Fruit, Berries | Publications | Show | |
| Caryophyllen-beta | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Caryophyllen-beta | Pepper | Herbs and Spices | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caryophyllen-beta | Caryophyllene-5,6-oxide-2,12-glycol | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C15H26O3 | 254.188194697 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available