precursor

Showing entry for Cineol (1,8-)

Identification

PhytoHub ID
PHUB000034
Name
Cineol (1,8-)
Systematic Name
Not Available
Synonyms
  • Cajeputol
  • Eucalyptol
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
InChI Key
WEEGYLXZBRQIMU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
SMILES
CC12CCC(CC1)C(C)(C)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.25e-02 g/l
LogS (ALOGPS)
-3.84
LogP (ALOGPS)
3.36
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
9.23
Refractivity
45.8609
Polarizability
18.538015531968256
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.205900916339655
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

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
acyclic

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Oxanes
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Oxanes
Alternative Parent Names
["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid"]
Substituent Names
["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane"]

Spectra from Phytohub

Food Sources

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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