[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate
| Internal ID | e85c301e-6f5b-4a93-b610-ee38bef8a96b |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Phosphatidylethanolamines |
| IUPAC Name | [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45) |
| InChI Key | DKXLAGNEXVNABN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H80NO8P |
| Molecular Weight | 734.00 g/mol |
| Exact Mass | 733.56215551 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 11.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
![2D Structure of [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-aminoethoxyhydroxyphosphoryloxy-2-hexadecanoyloxypropyl-10-methyloctadecanoate.jpg "2D Structure of [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4647 | 46.47% |
| Caco-2 | - | 0.8286 | 82.86% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5580 | 55.80% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7569 | 75.69% |
| P-glycoprotein inhibitior | + | 0.6818 | 68.18% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5815 | 58.15% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8012 | 80.12% |
| CYP3A4 inhibition | - | 0.5530 | 55.30% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.8070 | 80.70% |
| CYP2C8 inhibition | - | 0.6934 | 69.34% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.7934 | 79.34% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | - | 0.7847 | 78.47% |
| Skin corrosion | - | 0.8244 | 82.44% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6081 | 60.81% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5643 | 56.43% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5655 | 56.55% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | - | 0.7581 | 75.81% |
| Thyroid receptor binding | - | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | - | 0.5087 | 50.87% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.8613 | 86.13% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6869 | 68.69% |
| Fish aquatic toxicity | + | 0.6678 | 66.78% |
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 | 99.65% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 99.17% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.55% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.84% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.05% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.97% | 87.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.49% | 98.03% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 94.22% | 94.01% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.46% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.66% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.00% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.70% | 93.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.58% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.40% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.04% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.03% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.05% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.07% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.78% | 96.00% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 83.51% | 96.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.00% | 91.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.93% | 80.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.28% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.80% | 91.19% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 80.35% | 96.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.12% | 96.00% |
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| PubChem | 74976859 |
| LOTUS | LTS0255489 |
| wikiData | Q103818481 |