1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
| Internal ID | 1412a050-99ae-418e-95e2-9429056516ae |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Phosphatidylethanolamines |
| IUPAC Name | [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
| InChI | InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39H,3-10,12,14-16,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-,28-26-/t39-/m1/s1 |
| InChI Key | DRIVXEVMDWCWLI-CAQMIEAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H74NO8P |
| Molecular Weight | 740.00 g/mol |
| Exact Mass | 739.51520532 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 11.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 37 |
| PE(16:0/20:4) |
| 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine |
| (2R)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| 5,8,11,14-Eicosatetraenoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester, [R-(all-Z)]- |
| LMGP02010096 |
| SCHEMBL233583 |
| Q27140317 |
| (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]phosphinic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5666 | 56.66% |
| Caco-2 | - | 0.8517 | 85.17% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.7392 | 73.92% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | - | 0.5873 | 58.73% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| 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 | + | 0.5179 | 51.79% |
| 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 | - | 0.9022 | 90.22% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.8152 | 81.52% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6485 | 64.85% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.5803 | 58.03% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | - | 0.7124 | 71.24% |
| Thyroid receptor binding | - | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.6038 | 60.38% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6278 | 62.78% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8224 | 82.24% |
| Fish aquatic toxicity | + | 0.8233 | 82.33% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.00% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.75% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.11% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.83% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 94.32% | 94.01% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.31% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.42% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.68% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.28% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.01% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.98% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.21% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.07% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.70% | 94.73% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.78% | 90.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.66% | 89.34% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.13% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.09% | 98.03% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.00% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.89% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.77% | 80.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.92% | 97.21% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.63% | 93.04% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.63% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.29% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.10% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9546800 |
| LOTUS | LTS0143579 |
| wikiData | Q27140317 |