FATTY ACIDS(C18), UNSATURATED, TRIMERS

Mainterm	FATTY ACIDS(C18), UNSATURATED, TRIMERS
CAS Reg.No.(or other ID)	68937-90-6
Regnum	178.3910

From www.fda.gov

2D Structure
CID	6437702
IUPAC Name	(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid
InChI	InChI=1S/C54H56O6/c1-2-3-4-5-6-7-8-9-12-18-23-28-33-38-43-48-53(57)59-51-46-41-36-31-26-21-16-11-14-19-24-29-34-39-44-49-54(58)60-50-45-40-35-30-25-20-15-10-13-17-22-27-32-37-42-47-52(55)56/h2-46,50-51H,1,47-49H2,(H,55,56)/b4-3+,6-5+,8-7+,12-9+,13-10+,14-11+,20-15+,21-16+,22-17+,23-18+,24-19+,30-25+,31-26+,32-27+,33-28+,34-29+,40-35+,41-36+,42-37+,43-38+,44-39+,50-45+,51-46+
InChI Key	CFQZKFWQLAHGSL-FNTYJUCDSA-N
Canonical SMILES	C=CC=CC=CC=CC=CC=CC=CC=CCC(=O)OC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)OC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)O
Molecular Formula	C54H56O6

From Pubchem

Property Name	Property Value
Molecular Weight	801.036
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	31
Complexity	1940.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 A A A A A A A A A A A A A G g A A C A A A C A C g g A I A C A A A B g C I A C D S C A A A C A A g I A A I C A E A A A g I A A A A A Q A A Q A A A Q A A I g A 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	89.9
Monoisotopic Mass	800.408
Exact Mass	800.408
XLogP3	None
XLogP3-AA	14.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	60
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	23
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9502
Human Intestinal Absorption	HIA+	0.6674
Caco-2 Permeability	Caco2-	0.5612
P-glycoprotein Substrate	Non-substrate	0.7795
P-glycoprotein Inhibitor	Non-inhibitor	0.8951
P-glycoprotein Inhibitor	Non-inhibitor	0.9409
Renal Organic Cation Transporter	Non-inhibitor	0.9528
Distribution
Subcellular localization	Mitochondria	0.7850
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8417
CYP450 2D6 Substrate	Non-substrate	0.9228
CYP450 3A4 Substrate	Non-substrate	0.7712
CYP450 1A2 Inhibitor	Non-inhibitor	0.9428
CYP450 2C9 Inhibitor	Non-inhibitor	0.9572
CYP450 2D6 Inhibitor	Non-inhibitor	0.9524
CYP450 2C19 Inhibitor	Non-inhibitor	0.9497
CYP450 3A4 Inhibitor	Non-inhibitor	0.7985
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9824
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9683
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9842
AMES Toxicity	Non AMES toxic	0.8769
Carcinogens	Non-carcinogens	0.5531
Fish Toxicity	High FHMT	0.9688
Tetrahymena Pyriformis Toxicity	Low TPT	0.6363
Honey Bee Toxicity	High HBT	0.7813
Biodegradation	Ready biodegradable	0.8093
Acute Oral Toxicity	III	0.7070
Carcinogenicity (Three-class)	Non-required	0.7353

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.7892	LogS
Caco-2 Permeability	0.2683	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4379	LD50, mol/kg
Fish Toxicity	-0.2395	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0176	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Lineolic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Lineolic acids and derivatives
Alternative Parents	Tricarboxylic acids and derivatives Fatty acid esters Carbonyl compounds Hydrocarbon derivatives Organic oxides Enol esters Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Octadecanoid - Tricarboxylic acid or derivatives - Fatty acid ester - Enol ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.