VALERIAN ROOT, OIL (VALERIANA OFFICINALIS L.)

Mainterm	VALERIAN ROOT, OIL (VALERIANA OFFICINALIS L.)
Doc Type	ASP
CAS Reg.No.(or other ID)	8008-88-6
Regnum	172.510

From www.fda.gov

2D Structure
CID	527498
IUPAC Name	4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
InChI	InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3
InChI Key	HDVXJTYHXDVWQO-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1CCC2(CCCC(=O)C2(C1)C)C
Molecular Formula	C15H26O

From Pubchem

Property Name	Property Value
Molecular Weight	222.372
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	294.0
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 Y A A A A A A A A A D A A A A A G g A A A A A A D w S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C 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	17.1
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	0
Undefined Atom Stereocenter Count	3
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+	0.9797
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8424
P-glycoprotein Substrate	Substrate	0.5552
P-glycoprotein Inhibitor	Inhibitor	0.5851
P-glycoprotein Inhibitor	Non-inhibitor	0.5262
Renal Organic Cation Transporter	Non-inhibitor	0.7616
Distribution
Subcellular localization	Mitochondria	0.6105
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7914
CYP450 2D6 Substrate	Non-substrate	0.8236
CYP450 3A4 Substrate	Substrate	0.7226
CYP450 1A2 Inhibitor	Non-inhibitor	0.8321
CYP450 2C9 Inhibitor	Non-inhibitor	0.8329
CYP450 2D6 Inhibitor	Non-inhibitor	0.9726
CYP450 2C19 Inhibitor	Non-inhibitor	0.8551
CYP450 3A4 Inhibitor	Non-inhibitor	0.9148
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9530
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8945
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6164
AMES Toxicity	Non AMES toxic	0.8447
Carcinogens	Non-carcinogens	0.8525
Fish Toxicity	High FHMT	0.9598
Tetrahymena Pyriformis Toxicity	High TPT	0.7553
Honey Bee Toxicity	High HBT	0.7931
Biodegradation	Not ready biodegradable	0.9868
Acute Oral Toxicity	III	0.7801
Carcinogenicity (Three-class)	Non-required	0.6176

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9972	LogS
Caco-2 Permeability	1.9136	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9678	LD50, mol/kg
Fish Toxicity	0.9527	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8097	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	Ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Valerane sequiterpene - Sesquiterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.