Cedrenol

Chemical name	Cedrenol
CAS number	28231-03-0
COE number	10189
Flavouring type	substances
FL No.	02.119
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	21119906
IUPAC Name
InChI	InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11+,12?,13+,15-/m1/s1
InChI Key	DJYWGTBEZVORGE-CVWWDKSYSA-N
Canonical SMILES	CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O
Molecular Formula	C15H24O
Wikipedia	cedr-8(15)-en-9-ol

From Pubchem

Property Name	Property Value
Molecular Weight	220.356
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	343.0
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 Y M A A A A w A A A A B g A Y A A D A A A A A G g A A C A A A D x S g g A I C A A A A A g C A A g B C A A A A A A A g A A A A A A A A A A g A F A I A A Q A A Q A A E g A A A E A G A w P A P g A A A A A A A A A A A A A Y A A A A A A Q A A C A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	220.183
Exact Mass	220.183
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
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+	0.9565
Human Intestinal Absorption	HIA+	0.9927
Caco-2 Permeability	Caco2+	0.8101
P-glycoprotein Substrate	Substrate	0.6519
P-glycoprotein Inhibitor	Non-inhibitor	0.5075
P-glycoprotein Inhibitor	Non-inhibitor	0.9302
Renal Organic Cation Transporter	Non-inhibitor	0.8151
Distribution
Subcellular localization	Lysosome	0.6937
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8201
CYP450 2D6 Substrate	Non-substrate	0.8810
CYP450 3A4 Substrate	Substrate	0.7537
CYP450 1A2 Inhibitor	Non-inhibitor	0.7143
CYP450 2C9 Inhibitor	Non-inhibitor	0.7873
CYP450 2D6 Inhibitor	Non-inhibitor	0.9468
CYP450 2C19 Inhibitor	Non-inhibitor	0.7914
CYP450 3A4 Inhibitor	Non-inhibitor	0.8918
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8909
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8264
AMES Toxicity	Non AMES toxic	0.8617
Carcinogens	Non-carcinogens	0.9022
Fish Toxicity	High FHMT	0.9947
Tetrahymena Pyriformis Toxicity	High TPT	0.6714
Honey Bee Toxicity	High HBT	0.8721
Biodegradation	Not ready biodegradable	0.9775
Acute Oral Toxicity	III	0.8191
Carcinogenicity (Three-class)	Non-required	0.6088

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6666	LogS
Caco-2 Permeability	1.6636	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.9056	LD50, mol/kg
Fish Toxicity	0.2716	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6656	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	Cedrane and isocedrane sesquiterpenoids
Alternative Parents	Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Cedrane sesquiterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.