metabolite

Showing entry for 3-hydroxy-1,8-cineole

Identification

PhytoHub ID
PHUB001842
Name
3-hydroxy-1,8-cineole
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
InChI Key
WHIKIYRWRMRQNK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3
SMILES
CC12CCC(C(O)C1)C(C)(C)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.41e+00 g/l
LogS (ALOGPS)
-1.50
LogP (ALOGPS)
1.37
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
29.46
Refractivity
47.388
Polarizability
19.411655645242806
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9003073681053992
pKa (strongest acidic)
14.767930114070873
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
1,8-cineoleTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
1,8-cineole 3-hydroxy-1,8-cineoleNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O2170.13067982

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back