Identification

PhytoHub ID
PHUB000095
Name
Thujone
Systematic Name
Not Available
Synonyms
  • Thujan-3-one
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
3-isothujone
InChI Key
USMNOWBWPHYOEA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
SMILES
CC(C)C12CC1C(C)C(=O)C2
Structure

Calculated Properties

Solubility (ALOGPS)
4.38e-01 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
1.74
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
17.07
Refractivity
44.5396
Polarizability
17.9583023758714
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.422104234360748
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Cyclic ketones", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["a monoterpenol", "cyclic terpene ketone", "thujane monoterpenoid"]
Substituent Names
["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Cyclic ketone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Thujane monoterpenoid"]

Spectra

Record IDSourceDescriptionView
JP000133MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005732MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006591MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006607MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006608MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006682MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Common sageHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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