metabolite

Showing entry for isopulegone

Identification

PhytoHub ID
PHUB001811
Name
isopulegone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
InChI Key
ZYTMANIQRDEHIO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3
SMILES
CC1CCC(C(O)C1)C(C)=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.28e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
2.69
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
47.22279999999999
Polarizability
18.99035429863921
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.845661434910129
pKa (strongest acidic)
19.465337368746848
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
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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