PE(18:1(9E)/18:1(9E))

Details

• Internal ID: 42050533-4cec-4468-9b61-1f74567cc6ca
• Taxonomy: Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Phosphatidylethanolamines
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17+,20-18+/t39-/m1/s1
• InChI Key: MWRBNPKJOOWZPW-GPADLTIESA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₈NO₈P
• Molecular Weight: 744.00 g/mol
• Exact Mass: 743.54650544 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 11.61
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 39

Synonyms

• 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine
• GlyTouCan:G95092UQ
• RefChem:1048555
• G95092UQ
• 19805-18-6
• 1,2-Dielaidoyl-sn-gl
• CZ5J6MT6H7
• 1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine
• Elaidin, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-
• 1,2-Dielaidyl-sn-glycero-3-phosphorylethanolamine
• 9-Octadecenoic acid, 1,1'-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester, (9E,9'E)-
• PE(18:1/18:1)
• Ethanol, 2-amino-, ester with 1,2-dielaidin dihydrogen phosphate (1:1), L-
• (E)-(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dioleate
• 9-Octadecenoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, [R-(E,E)]-
• DEPE
• 9-OCTADECENOIC ACID, 1,1'-((1R)-1-((((2-AMINOETHOXY)HYDROXYPHOSPHINYL)OXY)METHYL)-1,2-ETHANEDIYL) ESTER, (9E,9'E)-
• L-alpha-Dielaidoylphosphatidylethanolamine
• UNII-CZ5J6MT6H7
• 1,2-DIELAIDOYL-SN-PHOSPHATIDYLETHANOLAMINE
• SCHEMBL235375
• DEPE, (R)-
• orb2943935
• CHEBI:84844
• 18:1 (| currency9-Trans) PE
• LMGP02010039
• AKOS030502793
• HY-W583870
• 1,2-Dielaidoyl-sn-glycero-3-phosphorylethanolamine
• L-.ALPHA.-DIELAIDOYLPHOSPHATIDYLETHANOLAMINE
• 1,2-DIELAIDOYLPHOSPHATIDYLETHANOLAMINE, (R)-
• Q27158112
• (E)-(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyldioleate
• (2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate
• (9E,9'E)-(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl bis(octadec-9-enoate)
• [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5666	56.66%
Caco-2	-	0.8380	83.80%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5931	59.31%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8335	83.35%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4798	47.98%
P-glycoprotein inhibitior	+	0.7138	71.38%
P-glycoprotein substrate	-	0.6416	64.16%
CYP3A4 substrate	+	0.5787	57.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8133	81.33%
CYP3A4 inhibition	-	0.6457	64.57%
CYP2C9 inhibition	-	0.8489	84.89%
CYP2C19 inhibition	-	0.7392	73.92%
CYP2D6 inhibition	-	0.8534	85.34%
CYP1A2 inhibition	-	0.7828	78.28%
CYP2C8 inhibition	-	0.5752	57.52%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.8282	82.82%
Eye irritation	-	0.8780	87.80%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.8152	81.52%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4218	42.18%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6717	67.17%
skin sensitisation	-	0.8226	82.26%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4673	46.73%
Acute Oral Toxicity (c)	III	0.5803	58.03%
Estrogen receptor binding	+	0.7498	74.98%
Androgen receptor binding	-	0.6902	69.02%
Thyroid receptor binding	-	0.5209	52.09%
Glucocorticoid receptor binding	-	0.4812	48.12%
Aromatase binding	+	0.5437	54.37%
PPAR gamma	+	0.5561	55.61%
Honey bee toxicity	-	0.8371	83.71%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8224	82.24%
Fish aquatic toxicity	+	0.8233	82.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.60%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.98%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.76%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.06%	85.94%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	95.96%	94.01%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.08%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	92.27%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.07%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	91.56%	87.45%
CHEMBL299	P17252	Protein kinase C alpha	91.40%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.30%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.11%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.99%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.49%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.92%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.76%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	84.09%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.62%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.19%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.50%	93.31%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.78%	80.33%
CHEMBL1781	P11387	DNA topoisomerase I	81.49%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.43%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.36%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.85%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.76%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.68%	92.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.54%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9546744
• LOTUS: LTS0023487
• wikiData: Q27158112