[(2S)-3-[(Z)-hexadec-3-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
| Internal ID | 41e5df41-f9f1-4b1a-906b-8d8b6a219e53 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Monoalkylglycerophosphocholines |
| IUPAC Name | [(2S)-3-[(Z)-hexadec-3-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | CCCCCCCCCCCCC=CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCC/C=C\CCOC[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/h16-17,24,26H,5-15,18-23H2,1-4H3/b17-16-/t24-/m0/s1 |
| InChI Key | NNYXALRCDUGKCV-WIJSZAOYSA-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 | 5.40 |
| 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-3-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-3-z-hexadec-3-enoxy-2-hydroxypropyl-2-trimethylazaniumylethyl-phosphate.jpg "2D Structure of [(2S)-3-[(Z)-hexadec-3-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8835 | 88.35% |
| Caco-2 | - | 0.7205 | 72.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Plasma membrane | 0.5558 | 55.58% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7202 | 72.02% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6995 | 69.95% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| 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 | - | 0.6479 | 64.79% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.8995 | 89.95% |
| Eye irritation | - | 0.8091 | 80.91% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.8892 | 88.92% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4758 | 47.58% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8750 | 87.50% |
| skin sensitisation | - | 0.7752 | 77.52% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4856 | 48.56% |
| Acute Oral Toxicity (c) | III | 0.4640 | 46.40% |
| Estrogen receptor binding | + | 0.7112 | 71.12% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | - | 0.6236 | 62.36% |
| Aromatase binding | + | 0.5387 | 53.87% |
| PPAR gamma | + | 0.5597 | 55.97% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6515 | 65.15% |
| 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 | 99.06% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.91% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.92% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.18% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.78% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.81% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.31% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.28% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.90% | 91.81% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.44% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.20% | 93.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.86% | 80.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.43% | 92.12% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.51% | 93.31% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.33% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.28% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.14% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.65% | 93.03% |
| CHEMBL240 | Q12809 | HERG | 80.45% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10480267 |
| LOTUS | LTS0097996 |
| wikiData | Q105182398 |