(E,E)-geranyl linalool

General Information

Chemical name(E,E)-geranyl linalool
CAS number1113-21-9
Flavouring typesubstances
FL No.02.150
MixtureNo
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID5365872
IUPAC Name(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
InChIInChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+
InChI KeyIQDXAJNQKSIPGB-HQSZAHFGSA-N
Canonical SMILESCC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C
Molecular FormulaC20H34O
Wikipediageranyllinalool

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight290.491
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count10
Complexity394.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D E S A g A A C A A A A A g C A A i B C A A A A A A A g A A A I C A A A A A g A B A I A A Q A A Q A A E g A A I E A I A A A A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area20.2
Monoisotopic Mass290.261
Exact Mass290.261
XLogP3None
XLogP3-AA6.4
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9559
Human Intestinal AbsorptionHIA+0.9792
Caco-2 PermeabilityCaco2+0.7312
P-glycoprotein SubstrateSubstrate0.5431
P-glycoprotein InhibitorNon-inhibitor0.6661
Non-inhibitor0.6413
Renal Organic Cation TransporterNon-inhibitor0.8919
Distribution
Subcellular localizationLysosome0.4009
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8736
CYP450 2D6 SubstrateNon-substrate0.8608
CYP450 3A4 SubstrateSubstrate0.5516
CYP450 1A2 InhibitorNon-inhibitor0.6869
CYP450 2C9 InhibitorNon-inhibitor0.8044
CYP450 2D6 InhibitorNon-inhibitor0.9466
CYP450 2C19 InhibitorNon-inhibitor0.8324
CYP450 3A4 InhibitorNon-inhibitor0.8586
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8513
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8464
Non-inhibitor0.8510
AMES ToxicityNon AMES toxic0.9185
CarcinogensNon-carcinogens0.5830
Fish ToxicityHigh FHMT0.9575
Tetrahymena Pyriformis ToxicityHigh TPT0.9112
Honey Bee ToxicityHigh HBT0.8326
BiodegradationReady biodegradable0.5907
Acute Oral ToxicityIII0.9000
Carcinogenicity (Three-class)Non-required0.6570

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.1456LogS
Caco-2 Permeability1.3501LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6795LD50, mol/kg
Fish Toxicity0.2803pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3477pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassDiterpenoids
Intermediate Tree NodesNot available
Direct ParentAcyclic diterpenoids
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsAcyclic diterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

From ClassyFire