metabolite

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

Identification

PhytoHub ID
PHUB003052
Name
3-oxo-1,8-cineole
Systematic Name
3-oxo-1,8-epoxy-p-menthane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.236
Monoisotopic Mass
168.115029755
Chemical Formula
C10H16O2
IUPAC Name
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one
InChI Key
RFXTXEOQEMTRHL-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3
SMILES
CC12CCC(C(=O)C1)C(C)(C)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
26.3
Refractivity
46.297200000000004
Polarizability
18.661065057006027
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.2118568677570964
pKa (strongest acidic)
19.71151370506284
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

Spectra from Phytohub

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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