metabolite

Showing entry for Nootkatone-13,14-diol

Identification

PhytoHub ID
PHUB000930
Name
Nootkatone-13,14-diol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
252.354
Monoisotopic Mass
252.172544633
Chemical Formula
C15H24O3
IUPAC Name
6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
InChI Key
LKZRUFUJHRFLEY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3
SMILES
CC1CC(=O)C=C2CCC(CC12C)C(C)(O)CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.49e-01 g/l
LogS (ALOGPS)
-2.66
LogP (ALOGPS)
1.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
71.5958
Polarizability
28.623969338500594
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0715532782015496
pKa (strongest acidic)
13.871581391276777
Number of Rings
2
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
NootkatoneTerpenoidsSesquiterpenoidsNot 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)

Food PhytochemicalFood SourceFood Source Group
NootkatoneGrapefruitFruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Nootkatone Nootkatone-13,14-diolrabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC15H24O3252.172544633 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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