Dihydro-Beta-Ionol

Basic Info

Common NameDihydro-Beta-Ionol(F08014)
2D Structure
FRCD IDF08014
CAS Number3293-47-8
PubChem CID579336
FormulaC13H24O
IUPAC Name

4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

InChI Key

VSYLEWGIVLSDIY-UHFFFAOYSA-N

InChI

InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

Canonical SMILES

CC1=C(C(CCC1)(C)C)CCC(C)O

Isomeric SMILES

CC1=C(C(CCC1)(C)C)CCC(C)O

WikipediaDihydro-Beta-Ionol
Synonyms
        
            Dihydro-beta-ionol
        
            alpha,2,6,6-Tetramethylcyclohexene-1-propan-1-ol
        
            FEMA No. 3627
        
            3293-47-8
        
            4-(2,6,6-Trimethyl-1-cyclohexenyl)butan-2-ol
        
            4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-ol
        
            4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanol
        
            EINECS 221-957-2
        
            VSYLEWGIVLSDIY-UHFFFAOYSA-N
        
            alpha,2,6,6-Tetramethyl-1-cyclohexene-1-propanol
Classifies
                

                  
                    Food Additive
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassSesquiterpenoids
Intermediate Tree NodesNot available
Direct ParentSesquiterpenoids
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsMegastigmane sesquiterpenoid - Sesquiterpenoid - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Properties

Property NameProperty Value
Molecular Weight196.334
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Complexity225
Monoisotopic Mass196.183
Exact Mass196.183
XLogP3.2
Formal Charge0
Heavy Atom Count14
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9554
Human Intestinal AbsorptionHIA+0.9954
Caco-2 PermeabilityCaco2+0.7789
P-glycoprotein SubstrateSubstrate0.5585
P-glycoprotein InhibitorNon-inhibitor0.7174
Non-inhibitor0.6611
Renal Organic Cation TransporterNon-inhibitor0.8525
Distribution
Subcellular localizationMitochondria0.4470
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8525
CYP450 2D6 SubstrateNon-substrate0.8505
CYP450 3A4 SubstrateSubstrate0.6028
CYP450 1A2 InhibitorNon-inhibitor0.8537
CYP450 2C9 InhibitorNon-inhibitor0.8702
CYP450 2D6 InhibitorNon-inhibitor0.9460
CYP450 2C19 InhibitorNon-inhibitor0.9064
CYP450 3A4 InhibitorNon-inhibitor0.8216
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7604
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7736
Non-inhibitor0.8216
AMES ToxicityNon AMES toxic0.7694
CarcinogensNon-carcinogens0.7831
Fish ToxicityHigh FHMT0.9292
Tetrahymena Pyriformis ToxicityHigh TPT0.9966
Honey Bee ToxicityHigh HBT0.8240
BiodegradationNot ready biodegradable0.6400
Acute Oral ToxicityIII0.8643
Carcinogenicity (Three-class)Non-required0.6414
Model Value Unit
Absorption
Aqueous solubility-3.1539LogS
Caco-2 Permeability1.6326LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0255LD50, mol/kg
Fish Toxicity0.1870pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8088pIGC50, ug/L