Glyceryl 1,3-dipalmitate

Details

• Internal ID: 6f8aa2d1-1544-441f-a9b3-1a0e7ad25609
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,3-diacylglycerols
• IUPAC Name: (3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
• InChI Key: GFAZGHREJPXDMH-UHFFFAOYSA-N
• Popularity: 142 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₈O₅
• Molecular Weight: 568.90 g/mol
• Exact Mass: 568.50667527 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 14.00
• Atomic LogP (AlogP): 10.40
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 32

Synonyms

• Glyceryl 1,3-dipalmitate
• 502-52-3
• 1,3-Dipalmitoyl-glycerol
• 1,3-Dipalmitoylglycerol
• Glycerol 1,3-dipalmitate
• 2-Hydroxypropane-1,3-diyl dipalmitate
• 1,3-Di-(hexadecanoyl)-glycerol
• alpha,gamma-dipalmitin
• 1,3-Dihexadecanoylglycerol
• Glycerol dipalmitate
• Glyceryl dipalmitate
• 2-hydroxypropane-1,3-diyl dihexadecanoate
• Palmitin, 1,3-di-
• 1,3-Dipalmitoylglycerin
• (3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate
• Hexadecanoic acid, 2-hydroxy-1,3-propanediyl ester
• Glycerol 1,3-dihexadecanoate
• UNII-52PAE2F168
• CHEBI:77619
• 52PAE2F168
• EINECS 207-942-3
• Hexadecanoic acid, diester with 1,2,3-propanetriol
• 1,3-Dihexa-decanoyl-rac-glycerol
• ,-Dipalmitin
• a,a'-Dipalmitin
• 1,3-Di-Palmitin
• .alpha.,.gamma.-Dipalmitin
• 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
• (3-hexadecanoyloxy-2-hydroxy-propyl) hexadecanoate
• SCHEMBL471830
• UNII-7775E5IR3L
• 1,3-Di-O-hexadecanoylglycerol
• CHEMBL2074860
• DTXSID40964531
• Glycerol 1,2(3)-dihexadecanoate
• 7775E5IR3L
• EINECS 247-886-7
• 1,3-di(hexadecanoyloxy)-2-propanol
• BBL010948
• Glyceryl 1,3-dipalmitate, >=99%
• MFCD00042877
• s5745
• STK802054
• AKOS005622728
• Diacylglycerol(16:0/0:0/16:0)
• BP-29843
• PD069854
• VS-02764
• AI3-03501
• FT-0699568
• 2-Hydroxy-3-(palmitoyloxy)propyl palmitate #
• D-6004
• DAG(16:0/0:0/16:0)
• Hexadecanoic acid 2-hydroxy-1,3-propanediyl ester
• J-016507
• DG(16:0/0:0/16:0)
• Q27147217
• HEXADECANOIC ACID, 1,1'-(2-HYDROXY-1,3-PROPANEDIYL) ESTER

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9444	94.44%
Caco-2	-	0.7179	71.79%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8324	83.24%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7191	71.91%
P-glycoprotein inhibitior	-	0.4293	42.93%
P-glycoprotein substrate	-	0.9151	91.51%
CYP3A4 substrate	-	0.6099	60.99%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.8513	85.13%
CYP2C9 inhibition	-	0.9072	90.72%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	-	0.9578	95.78%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6804	68.04%
Eye corrosion	-	0.7025	70.25%
Eye irritation	+	0.5230	52.30%
Skin irritation	-	0.7988	79.88%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5095	50.95%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5733	57.33%
skin sensitisation	-	0.9524	95.24%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.9020	90.20%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.6427	64.27%
Acute Oral Toxicity (c)	IV	0.5000	50.00%
Estrogen receptor binding	+	0.7394	73.94%
Androgen receptor binding	-	0.9220	92.20%
Thyroid receptor binding	-	0.6647	66.47%
Glucocorticoid receptor binding	-	0.5441	54.41%
Aromatase binding	-	0.6457	64.57%
PPAR gamma	+	0.6275	62.75%
Honey bee toxicity	-	0.9762	97.62%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5928	59.28%
Fish aquatic toxicity	+	0.8640	86.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.45%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.94%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.02%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.24%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.56%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.30%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	89.12%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.22%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.49%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.28%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.49%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.33%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.17%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.10%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.60%	91.19%
CHEMBL2885	P07451	Carbonic anhydrase III	80.27%	87.45%
CHEMBL5255	O00206	Toll-like receptor 4	80.26%	92.50%

Plants that contains it

• Nelumbo nucifera
• Sciadopitys verticillata

Cross-Links

• PubChem: 68149
• NPASS: NPC32578
• LOTUS: LTS0211437
• wikiData: Q27147217