Bisabola-1,8,12-triene

Chemical name	Bisabola-1,8,12-triene
CAS number	17627-44-0
Flavouring type	substances
FL No.	01.027
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	5352653
IUPAC Name	1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene
InChI	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-
InChI Key	YHBUQBJHSRGZNF-AUWJEWJLSA-N
Canonical SMILES	CC1=CCC(CC1)C(=CCC=C(C)C)C
Molecular Formula	C15H24
Wikipedia	alpha-bisabolene

From Pubchem

Property Name	Property Value
Molecular Weight	204.357
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Complexity	285.0
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 A 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 Area	0.0
Monoisotopic Mass	204.188
Exact Mass	204.188
XLogP3	None
XLogP3-AA	5.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9399
Human Intestinal Absorption	HIA+	0.9934
Caco-2 Permeability	Caco2+	0.7376
P-glycoprotein Substrate	Non-substrate	0.5722
P-glycoprotein Inhibitor	Non-inhibitor	0.7504
P-glycoprotein Inhibitor	Inhibitor	0.5248
Renal Organic Cation Transporter	Non-inhibitor	0.7732
Distribution
Subcellular localization	Lysosome	0.3565
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8419
CYP450 2D6 Substrate	Non-substrate	0.7877
CYP450 3A4 Substrate	Non-substrate	0.5391
CYP450 1A2 Inhibitor	Non-inhibitor	0.7359
CYP450 2C9 Inhibitor	Non-inhibitor	0.8952
CYP450 2D6 Inhibitor	Non-inhibitor	0.9423
CYP450 2C19 Inhibitor	Non-inhibitor	0.9033
CYP450 3A4 Inhibitor	Non-inhibitor	0.9377
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6099
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7327
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8327
AMES Toxicity	Non AMES toxic	0.9373
Carcinogens	Non-carcinogens	0.6621
Fish Toxicity	High FHMT	0.9853
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.8229
Biodegradation	Ready biodegradable	0.6228
Acute Oral Toxicity	III	0.8619
Carcinogenicity (Three-class)	Warning	0.5088

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.9372	LogS
Caco-2 Permeability	1.6147	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5800	LD50, mol/kg
Fish Toxicity	-0.8508	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5579	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Sesquiterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Sesquiterpenoids
Alternative Parents	Branched unsaturated hydrocarbons Cycloalkenes Unsaturated aliphatic hydrocarbons
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Bisabolane sesquiterpenoid - Sesquiterpenoid - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.