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
DJPISZPEZJGKKI-UHFFFAOYNA-N
InChI Identifier
InChI=1/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

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
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
NootkatoneTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
NootkatoneGrapefruitFruit, Citrus PublicationsShow

Metabolism

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

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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