(2R)-3-(((2-Aminoethoxy)hydroxyphosphinyl)oxy)-2-hydroxypropyl (9Z,12Z)-9,12-octadecadienoate
| Internal ID | 81d95e0d-f182-495d-80b9-9e40bb7eb7bf |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Lysophosphatidylethanolamines > 1-acyl-sn-glycero-3-phosphoethanolamines |
| IUPAC Name | [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 |
| InChI Key | DBHKHNGBVGWQJE-USWSLJGRSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C23H44NO7P |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.28553974 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| LysoPE(18:2w6/0:0) |
| Lyso-PE(18:2n6/0:0) |
| 1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine |
| LPE(18:2/0:0) |
| LysoPE(18:2(9Z,12Z)/0:0) |
| 1-linoleoyl-sn-glycero-3-phosphoethanolamine |
| LPE(18:2(9Z,12Z)/0:0) |
| (9Z,12Z-octadecadienoyl)-lysophosphatidylethanolamine |
| 1-linoleoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine |
| LPE 18:2 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4715 | 47.15% |
| Caco-2 | - | 0.8207 | 82.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5726 | 57.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7905 | 79.05% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6474 | 64.74% |
| P-glycoprotein inhibitior | - | 0.4903 | 49.03% |
| P-glycoprotein substrate | - | 0.6580 | 65.80% |
| CYP3A4 substrate | + | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.7008 | 70.08% |
| CYP2C9 inhibition | - | 0.8542 | 85.42% |
| CYP2C19 inhibition | - | 0.7525 | 75.25% |
| CYP2D6 inhibition | - | 0.8562 | 85.62% |
| CYP1A2 inhibition | - | 0.7426 | 74.26% |
| CYP2C8 inhibition | - | 0.5984 | 59.84% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6838 | 68.38% |
| Carcinogenicity (trinary) | Non-required | 0.5680 | 56.80% |
| Eye corrosion | - | 0.8329 | 83.29% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.7596 | 75.96% |
| Skin corrosion | - | 0.8061 | 80.61% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3760 | 37.60% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7890 | 78.90% |
| Acute Oral Toxicity (c) | III | 0.5876 | 58.76% |
| Estrogen receptor binding | + | 0.7670 | 76.70% |
| Androgen receptor binding | - | 0.7049 | 70.49% |
| Thyroid receptor binding | + | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | - | 0.5928 | 59.28% |
| Aromatase binding | - | 0.5352 | 53.52% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8762 | 87.62% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6624 | 66.24% |
| Fish aquatic toxicity | + | 0.8031 | 80.31% |
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 | 98.85% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.84% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.66% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.66% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.57% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.25% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.75% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.36% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.75% | 96.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.24% | 94.01% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.17% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.51% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.96% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.53% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.50% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.05% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.42% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.70% | 91.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.40% | 80.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.36% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.63% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.62% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.40% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.38% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52925130 |
| LOTUS | LTS0044318 |
| wikiData | Q27156608 |