delta-Elemene

General Information

Chemical namedelta-Elemene
CAS number20307-84-0
COE number10996
Flavouring typesubstances
FL No.01.039
MixtureNo
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID12309449
IUPAC Name(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
InChIInChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1
InChI KeyMXDMETWAEGIFOE-CABCVRRESA-N
Canonical SMILESCC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Molecular FormulaC15H24

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight204.357
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Complexity293.0
CACTVS Substructure Key Fingerprint A A A D c e B w 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 A A A A A A A A A A A A A A A A G A A A A A A A D w C A A A A C A A A A A A 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 A A I A A Q A A A A A A g A A I A A M A g M A P g 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 Area0.0
Monoisotopic Mass204.188
Exact Mass204.188
XLogP3None
XLogP3-AA5.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count15
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9664
Human Intestinal AbsorptionHIA+0.9873
Caco-2 PermeabilityCaco2+0.7286
P-glycoprotein SubstrateNon-substrate0.5645
P-glycoprotein InhibitorNon-inhibitor0.5916
Non-inhibitor0.8270
Renal Organic Cation TransporterNon-inhibitor0.8039
Distribution
Subcellular localizationLysosome0.6482
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8589
CYP450 2D6 SubstrateNon-substrate0.8303
CYP450 3A4 SubstrateSubstrate0.5809
CYP450 1A2 InhibitorNon-inhibitor0.8399
CYP450 2C9 InhibitorNon-inhibitor0.8806
CYP450 2D6 InhibitorNon-inhibitor0.9387
CYP450 2C19 InhibitorNon-inhibitor0.8393
CYP450 3A4 InhibitorNon-inhibitor0.8810
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6848
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9364
Non-inhibitor0.9128
AMES ToxicityNon AMES toxic0.8492
CarcinogensNon-carcinogens0.6528
Fish ToxicityHigh FHMT0.9679
Tetrahymena Pyriformis ToxicityHigh TPT0.7288
Honey Bee ToxicityHigh HBT0.8270
BiodegradationNot ready biodegradable0.7174
Acute Oral ToxicityIII0.9040
Carcinogenicity (Three-class)Warning0.5079

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.7263LogS
Caco-2 Permeability2.0304LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5742LD50, mol/kg
Fish Toxicity0.1670pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3033pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassSesquiterpenoids
Intermediate Tree NodesNot available
Direct ParentSesquiterpenoids
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsSesquiterpenoid - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

From ClassyFire