[(2S)-3-[(Z)-hexadec-4-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
| Internal ID | bb7907df-53de-4daa-bf17-e994c6841035 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Monoalkylglycerophosphocholines |
| IUPAC Name | [(2S)-3-[(Z)-hexadec-4-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | CCCCCCCCCCCC=CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O |
| SMILES (Isomeric) | CCCCCCCCCCC/C=C\CCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O |
| InChI | InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h15-16,24,26H,5-14,17-23H2,1-4H3/b16-15-/t24-/m0/s1 |
| InChI Key | MRDLTMOGBXPNAR-ISHSZONUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H50NO6P |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.33757531 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-[(Z)-hexadec-4-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-3-z-hexadec-4-enoxy-2-hydroxypropyl-2-trimethylazaniumylethyl-phosphate.jpg "2D Structure of [(2S)-3-[(Z)-hexadec-4-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8835 | 88.35% |
| Caco-2 | - | 0.7221 | 72.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.5558 | 55.58% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein inhibitior | - | 0.4875 | 48.75% |
| P-glycoprotein substrate | - | 0.7465 | 74.65% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7882 | 78.82% |
| CYP3A4 inhibition | - | 0.8225 | 82.25% |
| CYP2C9 inhibition | - | 0.8681 | 86.81% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.8856 | 88.56% |
| CYP2C8 inhibition | - | 0.6776 | 67.76% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.8995 | 89.95% |
| Eye irritation | - | 0.7961 | 79.61% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.8892 | 88.92% |
| Ames mutagenesis | - | 0.7607 | 76.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5445 | 54.45% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.7752 | 77.52% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | III | 0.4640 | 46.40% |
| Estrogen receptor binding | + | 0.7338 | 73.38% |
| Androgen receptor binding | + | 0.5944 | 59.44% |
| Thyroid receptor binding | - | 0.5110 | 51.10% |
| Glucocorticoid receptor binding | - | 0.6021 | 60.21% |
| Aromatase binding | + | 0.5313 | 53.13% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.8495 | 84.95% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6215 | 62.15% |
| Fish aquatic toxicity | - | 0.5439 | 54.39% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 99.09% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.09% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.01% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.91% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.14% | 92.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.69% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.66% | 92.12% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.45% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.13% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.09% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.05% | 85.94% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.63% | 86.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.29% | 93.03% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.97% | 80.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.74% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.50% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44584788 |
| LOTUS | LTS0057269 |
| wikiData | Q105170496 |