COCOA BUTTER SUBSTITUTE FROM PALM OIL

Mainterm	COCOA BUTTER SUBSTITUTE FROM PALM OIL
Doc Type	ASP
CAS Reg.No.(or other ID)	2190-27-4
Regnum	184.1259

From www.fda.gov

2D Structure
CID	11366450
IUPAC Name	[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
InChI	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-
InChI Key	QXPXMOHHFYONAC-SGEDCAFJSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Molecular Formula	C55H104O6

From Pubchem

Property Name	Property Value
Molecular Weight	861.431
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	53
Complexity	947.0
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 A A A A C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g B A B I A A Q A C A A A F g A A K A A O I y K C 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	78.9
Monoisotopic Mass	860.783
Exact Mass	860.783
XLogP3	None
XLogP3-AA	23.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	61
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9683
Human Intestinal Absorption	HIA+	0.9796
Caco-2 Permeability	Caco2+	0.6031
P-glycoprotein Substrate	Non-substrate	0.5527
P-glycoprotein Inhibitor	Non-inhibitor	0.5173
P-glycoprotein Inhibitor	Inhibitor	0.6856
Renal Organic Cation Transporter	Non-inhibitor	0.8781
Distribution
Subcellular localization	Mitochondria	0.7145
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8879
CYP450 2D6 Substrate	Non-substrate	0.8754
CYP450 3A4 Substrate	Non-substrate	0.5379
CYP450 1A2 Inhibitor	Non-inhibitor	0.8125
CYP450 2C9 Inhibitor	Non-inhibitor	0.8813
CYP450 2D6 Inhibitor	Non-inhibitor	0.9261
CYP450 2C19 Inhibitor	Non-inhibitor	0.7771
CYP450 3A4 Inhibitor	Non-inhibitor	0.8012
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8092
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9319
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8387
AMES Toxicity	Non AMES toxic	0.7071
Carcinogens	Non-carcinogens	0.5162
Fish Toxicity	High FHMT	0.9676
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.7621
Biodegradation	Ready biodegradable	0.8008
Acute Oral Toxicity	IV	0.6768
Carcinogenicity (Three-class)	Non-required	0.5477

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0226	LogS
Caco-2 Permeability	0.6058	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3346	LD50, mol/kg
Fish Toxicity	0.4084	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1533	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Triradylcglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Triacylglycerols
Alternative Parents	Carboxylic acid esters Tricarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - 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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.