[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
| Internal ID | ab3b885c-a93e-4f38-9bc7-766bfce03479 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Lysophosphatidylcholines > 1-acyl-sn-glycero-3-phosphocholines |
| IUPAC Name | [(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50NO8P/c1-7-8-9-15-18-25(2)19-16-13-11-10-12-14-17-20-27(34-6)28(31)35-23-26(30)24-37-38(32,33)36-22-21-29(3,4)5/h7,10-11,25-27,30H,1,8-9,13,15-24H2,2-6H3/b11-10-/t25-,26+,27-/m0/s1 |
| InChI Key | DEHUAXGMZWQADO-BSQYKSRYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H50NO8P |
| Molecular Weight | 559.70 g/mol |
| Exact Mass | 559.32740455 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/11fdc260-8548-11ee-a3a6-efe75cd63a43.jpg "2D Structure of [(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9419 | 94.19% |
| Caco-2 | - | 0.8057 | 80.57% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.5293 | 52.93% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein inhibitior | + | 0.6871 | 68.71% |
| P-glycoprotein substrate | + | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | + | 0.5820 | 58.20% |
| CYP2C9 inhibition | - | 0.8346 | 83.46% |
| CYP2C19 inhibition | - | 0.7645 | 76.45% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.8335 | 83.35% |
| CYP2C8 inhibition | + | 0.5917 | 59.17% |
| CYP inhibitory promiscuity | - | 0.9844 | 98.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9264 | 92.64% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.7606 | 76.06% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7134 | 71.34% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.7616 | 76.16% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4647 | 46.47% |
| Acute Oral Toxicity (c) | III | 0.5566 | 55.66% |
| Estrogen receptor binding | + | 0.7948 | 79.48% |
| Androgen receptor binding | + | 0.6767 | 67.67% |
| Thyroid receptor binding | + | 0.5148 | 51.48% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.6035 | 60.35% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8423 | 84.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.06% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.11% | 97.29% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.87% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.81% | 94.66% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.86% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.99% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.82% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.55% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.06% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.75% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.18% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.74% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.58% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.01% | 92.51% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.75% | 91.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.12% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.32% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.24% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.36% | 97.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.31% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187730 |
| LOTUS | LTS0021106 |
| wikiData | Q104977239 |