ORANGE PEEL, SWEET, EXTRACT (CITRUS SINENSIS L. OSBECK)

Mainterm	ORANGE PEEL, SWEET, EXTRACT (CITRUS SINENSIS L. OSBECK)
FEMA Number	2824
CAS Reg.No.(or other ID)	8028-48-6
Regnum

From www.fda.gov

2D Structure
CID	24976875
IUPAC Name	(2Z,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
InChI	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11-
InChI Key	NOPLRNXKHZRXHT-PVMFERMNSA-N
Canonical SMILES	CC(=CCCC(=C)C=C)CCC=C(C)C=O
Molecular Formula	C15H22O
Wikipedia	(2Z,6E)-β-sinensal

From Pubchem

Property Name	Property Value
Molecular Weight	218.34
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Complexity	305.0
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 A A A A A A A A A A A A A A A A A G g A A A A A A D A C g g A I C A A A A A A C I A i h S g A A A A A A g A A A I C A E A A E g I A A I A A Q A A A A A A g A A I A Y 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 A A A A A A A A A = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	218.167
Exact Mass	218.167
XLogP3	None
XLogP3-AA	4.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9676
Human Intestinal Absorption	HIA+	0.9804
Caco-2 Permeability	Caco2+	0.7902
P-glycoprotein Substrate	Non-substrate	0.6006
P-glycoprotein Inhibitor	Non-inhibitor	0.6976
P-glycoprotein Inhibitor	Non-inhibitor	0.5802
Renal Organic Cation Transporter	Non-inhibitor	0.8275
Distribution
Subcellular localization	Lysosome	0.3394
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8677
CYP450 2D6 Substrate	Non-substrate	0.8521
CYP450 3A4 Substrate	Non-substrate	0.6222
CYP450 1A2 Inhibitor	Non-inhibitor	0.6074
CYP450 2C9 Inhibitor	Non-inhibitor	0.9302
CYP450 2D6 Inhibitor	Non-inhibitor	0.9587
CYP450 2C19 Inhibitor	Non-inhibitor	0.9303
CYP450 3A4 Inhibitor	Non-inhibitor	0.9720
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7958
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7257
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8980
AMES Toxicity	Non AMES toxic	0.9078
Carcinogens	Carcinogens	0.5068
Fish Toxicity	High FHMT	0.9888
Tetrahymena Pyriformis Toxicity	High TPT	0.9934
Honey Bee Toxicity	High HBT	0.7982
Biodegradation	Ready biodegradable	0.8244
Acute Oral Toxicity	III	0.8492
Carcinogenicity (Three-class)	Non-required	0.5899

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0889	LogS
Caco-2 Permeability	1.4043	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5339	LD50, mol/kg
Fish Toxicity	-1.0399	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6622	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	Enals Organic oxides Medium-chain aldehydes Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Farsesane sesquiterpenoid - Sesquiterpenoid - Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.