Identification

PhytoHub ID
PHUB000109
Name
Calamenene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.341
Monoisotopic Mass
202.172150708
Chemical Formula
C15H22
IUPAC Name
(1S,4S)-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
InChI Key
PGTJIOWQJWHTJJ-STQMWFEESA-N
InChI Identifier
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
SMILES
CC(C)[[email protected]@H]1CC[[email protected]](C)C2=CC=C(C)C=C12
Structure

Calculated Properties

Solubility (ALOGPS)
1.57e-04 g/l
LogS (ALOGPS)
-6.11
LogP (ALOGPS)
5.60
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
66.8282
Polarizability
25.711971584940784
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

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
["Aromatic hydrocarbons", "Polycyclic hydrocarbons", "Tetralins", "Unsaturated hydrocarbons"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homopolycyclic compound", "Aromatic hydrocarbon", "Benzenoid", "Cadinane sesquiterpenoid", "Hydrocarbon", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Tetralin", "Unsaturated hydrocarbon"]

Spectra

Record IDSourceDescriptionView
JP010688MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Metabolism

No metabolism information available

Back