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

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

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Sesquiterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caryophyllen-betaTerpenoidsSesquiterpenoidsNot AvailableShow 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)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caryophyllen-beta Caryophyllene-5,6-oxide-2,12-glycolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC15H26O3254.188194697 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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