(-)-alpha-Elemol

Chemical name	(-)-alpha-Elemol
CAS number	639-99-6
COE number	10205
Flavouring type	substances
FL No.	02.149
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	92138
IUPAC Name	2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
InChI	InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
InChI Key	GFJIQNADMLPFOW-VNHYZAJKSA-N
Canonical SMILES	CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
Molecular Formula	C15H26O
Wikipedia	elemol

From Pubchem

Property Name	Property Value
Molecular Weight	222.372
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	290.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 w 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 0 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 A A A A A A g A A A I A A Q A A Q A A E g A A A A A G A w P A P g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	222.198
Exact Mass	222.198
XLogP3	None
XLogP3-AA	4.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9545
Human Intestinal Absorption	HIA+	0.9879
Caco-2 Permeability	Caco2+	0.7535
P-glycoprotein Substrate	Substrate	0.5392
P-glycoprotein Inhibitor	Non-inhibitor	0.7414
P-glycoprotein Inhibitor	Non-inhibitor	0.6692
Renal Organic Cation Transporter	Non-inhibitor	0.7966
Distribution
Subcellular localization	Lysosome	0.4601
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8511
CYP450 2D6 Substrate	Non-substrate	0.8630
CYP450 3A4 Substrate	Substrate	0.6333
CYP450 1A2 Inhibitor	Non-inhibitor	0.8294
CYP450 2C9 Inhibitor	Non-inhibitor	0.6806
CYP450 2D6 Inhibitor	Non-inhibitor	0.9387
CYP450 2C19 Inhibitor	Non-inhibitor	0.7142
CYP450 3A4 Inhibitor	Non-inhibitor	0.7643
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6865
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8606
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8705
AMES Toxicity	Non AMES toxic	0.8931
Carcinogens	Non-carcinogens	0.7527
Fish Toxicity	High FHMT	0.9821
Tetrahymena Pyriformis Toxicity	High TPT	0.7315
Honey Bee Toxicity	High HBT	0.8258
Biodegradation	Not ready biodegradable	0.6616
Acute Oral Toxicity	III	0.6071
Carcinogenicity (Three-class)	Non-required	0.6171

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6309	LogS
Caco-2 Permeability	1.7808	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8690	LD50, mol/kg
Fish Toxicity	0.2010	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5954	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	Elemane sesquiterpenoids
Alternative Parents	Hydrocarbon derivatives Tertiary alcohols
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Elemane sesquiterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively.