Thujone
precursor
Showing entry for Thujone
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
- 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
- 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
Structure for Thujone
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
External Links
- ChEBI
- 50040
- PubChem
- 11027
- Chemistry Dashboard
- DTXSID20859476
- MetaboLights
- MTBLC50040
- FooDB (Compounds)
- FDB021854
- PeakForestCompound
- 000088
Taxonomy as Food Phytochemical
- 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 from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000133 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005732 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006591 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006607 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006608 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006682 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common sage | Herbs and Spices | Publications | Show |
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