[(2S)-2-hydroxy-3-(2-methoxyhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
| Internal ID | f72e73db-7ea6-4111-9339-9d3a0bce3baa |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Monoalkylglycerophosphocholines |
| IUPAC Name | [(2S)-2-hydroxy-3-(2-methoxyhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h24-25,27H,6-23H2,1-5H3/t24-,25?/m0/s1 |
| InChI Key | BRRAOCFWJYNWFK-SKCDSABHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H54NO7P |
| Molecular Weight | 511.70 g/mol |
| Exact Mass | 511.36379006 g/mol |
| Topological Polar Surface Area (TPSA) | 97.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-hydroxy-3-(2-methoxyhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-hydroxy-3-2-methoxyhexadecoxypropyl-2-trimethylazaniumylethyl-phosphate.jpg "2D Structure of [(2S)-2-hydroxy-3-(2-methoxyhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9057 | 90.57% |
| Caco-2 | - | 0.7599 | 75.99% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Plasma membrane | 0.4205 | 42.05% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.9368 | 93.68% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5319 | 53.19% |
| P-glycoprotein inhibitior | - | 0.4903 | 49.03% |
| P-glycoprotein substrate | - | 0.5422 | 54.22% |
| CYP3A4 substrate | + | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | - | 0.8203 | 82.03% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.8413 | 84.13% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.9090 | 90.90% |
| CYP2C8 inhibition | - | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.8851 | 88.51% |
| Eye irritation | - | 0.7888 | 78.88% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5696 | 56.96% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.6834 | 68.34% |
| Androgen receptor binding | + | 0.5238 | 52.38% |
| Thyroid receptor binding | - | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | - | 0.5830 | 58.30% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.5453 | 54.53% |
| Honey bee toxicity | - | 0.7969 | 79.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5591 | 55.91% |
| Fish aquatic toxicity | - | 0.7264 | 72.64% |
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 | 99.07% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.28% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.12% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.01% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.78% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.07% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.71% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.45% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.76% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.88% | 93.56% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.15% | 91.23% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.69% | 97.29% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.29% | 90.24% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.43% | 92.12% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.61% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.77% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.11% | 94.45% |
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 | 15199562 |
| LOTUS | LTS0012884 |
| wikiData | Q104944965 |