PE(18:1(11Z)/22:2(13Z,16Z))
| Internal ID | d7d88f26-3969-487a-ab9d-40a3bc784d0c |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Phosphatidylethanolamines |
| IUPAC Name | [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,43H,3-10,12,15,18,20-42,46H2,1-2H3,(H,49,50)/b13-11-,16-14-,19-17-/t43-/m1/s1 |
| InChI Key | CYQKHPZVMRGJPJ-PLUDNLSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H84NO8P |
| Molecular Weight | 798.10 g/mol |
| Exact Mass | 797.59345564 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 12.95 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 42 |
| GlyTouCan:G63708IZ |
| RefChem:1048553 |
| G63708IZ |
| ((2R)-1-(2-aminoethoxy(hydroxy)phosphoryl)oxy-3-((Z)-octadec-11-enoyl)oxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate |
| GPEtn(40:3) |
| GPEtn(18:1/22:2) |
| PE(18:1/22:2) |
| 1-vaccenoyl-2-docosadienoyl-sn-glycero-3-phosphoethanolamine |
| 1-(11Z)-octadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphoethanolamine |
| phosphatidylethanolamine(40:3) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5666 | 56.66% |
| Caco-2 | - | 0.8410 | 84.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.7596 | 75.96% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8075 | 80.75% |
| P-glycoprotein inhibitior | + | 0.7400 | 74.00% |
| P-glycoprotein substrate | - | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| 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 | + | 0.5000 | 50.00% |
| 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 | - | 0.8921 | 89.21% |
| 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 | - | 0.3603 | 36.03% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| 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 | - | 0.6014 | 60.14% |
| Acute Oral Toxicity (c) | III | 0.5803 | 58.03% |
| Estrogen receptor binding | + | 0.8307 | 83.07% |
| Androgen receptor binding | - | 0.6628 | 66.28% |
| Thyroid receptor binding | - | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | + | 0.5698 | 56.98% |
| Aromatase binding | + | 0.5652 | 56.52% |
| PPAR gamma | + | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.24% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.00% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.10% | 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 | 93.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.43% | 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 | 89.26% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.07% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.78% | 90.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.66% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.42% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.26% | 98.03% |
| 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% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.29% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.10% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.44% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.29% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53479639 |
| LOTUS | LTS0172090 |
| wikiData | Q27144691 |