Identification

PhytoHub ID
PHUB000153
Name
Ylangene
Systematic Name
Not Available
Synonyms
  • 8-isocopaene
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
(1S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene
InChI Key
VLXDPFLIRFYIME-MWHZVNNOSA-N
InChI Identifier
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1
SMILES
CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13
Structure

Calculated Properties

Solubility (ALOGPS)
1.81e-03 g/l
LogS (ALOGPS)
-5.05
LogP (ALOGPS)
3.75
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
65.7679
Polarizability
26.144804765722654
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

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
["Sesquiterpenoids (C15)", "sesquiterpenoid"]
Substituent Names
["Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Copaane sesquiterpenoid", "Cyclic olefin", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000329MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000330MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002821MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002826MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002842MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002848MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002849MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005159MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005160MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005249MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005451MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010687MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010689MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010691MassBankEI-B Spectrum - -, [M]+*View Spectra
PS067001ReSpectN/A Spectrum - 10, [M+H]+View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

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

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