Identification

PhytoHub ID
PHUB000141
Name
Nootkatone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.34
Monoisotopic Mass
218.167065328
Chemical Formula
C15H22O
IUPAC Name
nootkatone
InChI Key
WTOYNNBCKUYIKC-JMSVASOKSA-N
InChI Identifier
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
SMILES
C[[email protected]@H]1CC(=O)C=C2CC[[email protected]](C[[email protected]@]12C)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
2.88e-02 g/l
LogS (ALOGPS)
-3.88
LogP (ALOGPS)
3.89
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
17.07
Refractivity
68.0705
Polarizability
26.25568360744511
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.825729591983798
pKa (strongest acidic)
18.412459882920057
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
Alternative Parent Names
["Cyclohexenones", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["sesquiterpenoid"]
Substituent Names
["Aliphatic homopolycyclic compound", "Carbonyl group", "Cyclic ketone", "Cyclohexenone", "Eremophilane sesquiterpenoid", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra

Record IDSourceDescriptionView
JP005158MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005486MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005490MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006313MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006314MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007136MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapefruitFruit, Citrus PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Nootkatone Nootkatone-13,14-diolrabbiturine (major)Not AvailableC15H24O3252.172544633 Publications
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