Cubebene-alpha
precursor
Showing entry for Cubebene-alpha
Identification
- PhytoHub ID
- PHUB000114
- Name
- Cubebene-alpha
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]dec-3-ene
- InChI Key
- XUEHVOLRMXNRKQ-ANLGBYQQSA-N
- InChI Identifier
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14?,15+/m1/s1
- SMILES
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)C2C13
- Structure
Structure for Cubebene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 1.84e-03 g/l
- LogS (ALOGPS)
- -5.05
- LogP (ALOGPS)
- 3.88
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 65.7679
- Polarizability
- 26.19683667257856
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 10224
- PubChem
- 442359
- Chemistry Dashboard
- DTXSID3058325
Taxonomy as Food Phytochemical
- 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
- Sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Cubebane sesquiterpenoid", "Cyclic olefin", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (149.132477,2.145043372);(161.132477,2.804460311);(163.148127,6.038627949);(177.1637771,1.820863356);(179.1794272,2.045647688);(189.1637771,2.171790077);(205.1950772,63.66182101) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.05422664,6.50440137);(57.06987671,6.012199067);(69.06987671,1.715102102);(71.08552677,1.736974311);(83.08552677,1.650957276);(85.10117684,2.101842573);(91.05422664,2.615779712);(93.06987671,1.929768099);(119.0855268,1.783556461);(121.1011768,2.117762219);(147.1168269,4.384392469);(149.132477,5.906021458);(161.132477,5.580814008);(163.148127,6.696682504);(175.148127,2.40470096);(177.1637771,2.182541444);(179.1794272,4.169628438);(189.1637771,2.241158309);(205.1950772,19.63436972) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,2.889701469);(41.03857658,3.130442292);(51.02292652,5.468930042);(53.03857658,5.112907829);(55.05422664,11.6857056);(57.06987671,5.913547559);(67.05422664,3.782383411);(69.06987671,3.332749104);(81.06987671,1.915431716);(91.05422664,4.404251658);(93.06987671,2.040349382);(95.08552677,1.3041472);(119.0855268,1.85601431);(149.132477,2.767299821);(151.148127,2.305579109);(153.1637771,1.63019934);(161.132477,2.0559781);(163.148127,2.650073082);(165.1637771,1.674869555);(175.148127,3.624773871);(177.1637771,3.391367771);(179.1794272,2.30041074);(189.1637771,5.717256859) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (147.1179241,0.1974072306);(161.1335741,0.3120537534);(175.1492242,0.4559599863);(177.1648743,0.2699623396);(187.1492242,0.6489371313);(203.1805243,96.22231158) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (159.1179241,0.8043407123);(161.1335741,2.759352425);(163.1492242,0.756584036);(177.1648743,1.40108994);(187.1492242,2.121999708);(203.1805243,85.46427461) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.02402368,1.935683623);(55.0553238,2.681128991);(91.0553238,1.528554922);(145.102274,5.208004462);(147.1179241,5.248187502);(149.1335741,2.767119022);(159.1179241,3.110825133);(161.1335741,6.810592755);(163.1492242,2.899621522);(171.1179241,6.497496963);(173.1335741,3.90310125);(175.1492242,3.60413806);(177.1648743,1.667264361);(187.1492242,20.63048017);(203.1805243,11.57642042) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cheese | Milk and milk products | 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