beta-Bisabolene

General Information

Chemical namebeta-Bisabolene
CAS number495-61-4
Flavouring typesubstances
FL No.01.028
MixtureNo
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID10104370
IUPAC Name(4S)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
InChIInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1
InChI KeyXZRVRYFILCSYSP-OAHLLOKOSA-N
Canonical SMILESCC1=CCC(CC1)C(=C)CCC=C(C)C
Molecular FormulaC15H24
Wikipediaβ-bisabolene

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight204.357
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Complexity274.0
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 Q 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 A 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 I A O 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 Area0.0
Monoisotopic Mass204.188
Exact Mass204.188
XLogP3None
XLogP3-AA5.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count15
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
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+0.9406
Human Intestinal AbsorptionHIA+0.9842
Caco-2 PermeabilityCaco2+0.7207
P-glycoprotein SubstrateNon-substrate0.5655
P-glycoprotein InhibitorNon-inhibitor0.6478
Inhibitor0.5290
Renal Organic Cation TransporterNon-inhibitor0.7623
Distribution
Subcellular localizationLysosome0.3961
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8652
CYP450 2D6 SubstrateNon-substrate0.7965
CYP450 3A4 SubstrateNon-substrate0.5378
CYP450 1A2 InhibitorNon-inhibitor0.7209
CYP450 2C9 InhibitorNon-inhibitor0.8744
CYP450 2D6 InhibitorNon-inhibitor0.9414
CYP450 2C19 InhibitorNon-inhibitor0.8653
CYP450 3A4 InhibitorNon-inhibitor0.9155
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6482
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7328
Non-inhibitor0.8499
AMES ToxicityNon AMES toxic0.9345
CarcinogensNon-carcinogens0.6510
Fish ToxicityHigh FHMT0.9965
Tetrahymena Pyriformis ToxicityHigh TPT0.9988
Honey Bee ToxicityHigh HBT0.8193
BiodegradationReady biodegradable0.5180
Acute Oral ToxicityIII0.9084
Carcinogenicity (Three-class)Warning0.5271

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-5.0153LogS
Caco-2 Permeability1.6091LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5795LD50, mol/kg
Fish Toxicity-0.9612pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4928pIGC50, 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
SubstituentsBisabolane sesquiterpenoid - Sesquiterpenoid - 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