Isocaryophyllene
precursor
Showing entry for Isocaryophyllene
Identification
- PhytoHub ID
- PHUB000132
- Name
- Isocaryophyllene
- Systematic Name
- Not Available
- Synonyms
- Caryophyllene-gamma
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
- InChI Key
- NPNUFJAVOOONJE-FLFDDASRSA-N
- InChI Identifier
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
- SMILES
[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C/CCC2=C
- Structure
Structure for Isocaryophyllene
Calculated Properties
- Solubility (ALOGPS)
- 3.01e-03 g/l
- LogS (ALOGPS)
- -4.83
- LogP (ALOGPS)
- 5.35
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 67.4524
- Polarizability
- 25.95140680625233
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000330 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002819 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002826 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002842 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002848 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002849 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002852 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002858 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005159 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005160 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005249 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005451 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007124 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007539 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010683 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010687 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010689 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010691 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cloves | 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