Cadinene-beta
precursor
Showing entry for Cadinene-beta
Identification
- PhytoHub ID
- PHUB000105
- Name
- Cadinene-beta
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene
- InChI Key
- USDOQCCMRDNVAH-KKUMJFAQSA-N
- InChI Identifier
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
- SMILES
[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C
- Structure
Structure for Cadinene-beta
Calculated Properties
- Solubility (ALOGPS)
- 1.05e-02 g/l
- LogS (ALOGPS)
- -4.29
- LogP (ALOGPS)
- 5.29
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 68.5984
- Polarizability
- 26.502309259648833
- 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
External Links
- ChEBI
- 27723
- PubChem
- 10657
- Chemistry Dashboard
- DTXSID0024713
- MetaboLights
- MTBLC27723
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | 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