[3-hexadecanoyloxy-2-[(2E,4E)-hexa-2,4-dienoyl]oxypropyl] hexadecanoate

Details

• Internal ID: 11999623-595e-41a9-a5e9-152935d20f45
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols
• IUPAC Name: [3-hexadecanoyloxy-2-[(2E,4E)-hexa-2,4-dienoyl]oxypropyl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C=CC=CC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)/C=C/C=C/C
• InChI: InChI=1S/C41H74O6/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-33-39(42)45-36-38(47-41(44)35-30-9-6-3)37-46-40(43)34-32-29-27-25-23-21-19-17-15-13-11-8-5-2/h6,9,30,35,38H,4-5,7-8,10-29,31-34,36-37H2,1-3H3/b9-6+,35-30+
• InChI Key: GGURWSODMXQXAF-NBSTZDJGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₄O₆
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.54854008 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 16.10
• Atomic LogP (AlogP): 12.08
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 35

Synonyms

• Glyceryl 1,3-dipalmito-2-sorbate
• 65236-61-5
• [3-hexadecanoyloxy-2-[(2E,4E)-hexa-2,4-dienoyl]oxypropyl] hexadecanoate
• Glyceride-1,3-dipalmito-2-sorbate
• C41H74O6
• Hexadecanoic acid, 2-((1-oxo-2,4-hexadienyl)oxy)-1,3-propanediyl ester, (E,E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9698	96.98%
Caco-2	-	0.7505	75.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7145	71.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8479	84.79%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9604	96.04%
P-glycoprotein inhibitior	+	0.7185	71.85%
P-glycoprotein substrate	-	0.7794	77.94%
CYP3A4 substrate	+	0.5165	51.65%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.9015	90.15%
CYP3A4 inhibition	-	0.8012	80.12%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.7771	77.71%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8125	81.25%
CYP2C8 inhibition	-	0.7387	73.87%
CYP inhibitory promiscuity	-	0.8092	80.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.5477	54.77%
Eye corrosion	-	0.7284	72.84%
Eye irritation	-	0.7971	79.71%
Skin irritation	-	0.6892	68.92%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3733	37.33%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5357	53.57%
skin sensitisation	-	0.9321	93.21%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.4824	48.24%
Acute Oral Toxicity (c)	IV	0.6768	67.68%
Estrogen receptor binding	+	0.7464	74.64%
Androgen receptor binding	-	0.8548	85.48%
Thyroid receptor binding	-	0.6593	65.93%
Glucocorticoid receptor binding	+	0.5626	56.26%
Aromatase binding	-	0.6340	63.40%
PPAR gamma	-	0.4878	48.78%
Honey bee toxicity	-	0.9247	92.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.8049	80.49%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.13%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.74%	95.17%
CHEMBL299	P17252	Protein kinase C alpha	94.52%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.31%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.17%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.66%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.13%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.56%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	88.10%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.43%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	86.11%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.44%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.62%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.44%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.04%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.25%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.64%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	81.52%	93.31%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.11%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	80.74%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.46%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.35%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	80.03%	97.79%

Plants that contains it

• Urtica dioica
• Vicia faba
• Vitis vinifera

Cross-Links

• PubChem: 6438900
• NPASS: NPC261230