[(2R)-2-hydroxy-3-[(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
| Internal ID | a107c7dc-c340-42cb-aa7f-c7964c74d5ff |
| Taxonomy | Lipids and lipid-like molecules > Glycerophosphonolipids > Glycerophosphonocholines > Glycerol-3-phosphonocholines |
| IUPAC Name | [(2R)-2-hydroxy-3-[(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50NO7P/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)24-36-37(32,33)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+/m1/s1 |
| InChI Key | TWBNKXFGAHSGNJ-AFWIEJNYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H50NO7P |
| Molecular Weight | 543.70 g/mol |
| Exact Mass | 543.33248993 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-hydroxy-3-[(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate](https://plantaedb.com/storage/docs/compounds/2023/11/543f90b0-8544-11ee-9362-8b7847712e10.jpg "2D Structure of [(2R)-2-hydroxy-3-[(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9305 | 93.05% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.4602 | 46.02% |
| OATP2B1 inhibitior | - | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8401 | 84.01% |
| P-glycoprotein inhibitior | + | 0.6906 | 69.06% |
| P-glycoprotein substrate | + | 0.5532 | 55.32% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | + | 0.6435 | 64.35% |
| CYP2C9 inhibition | - | 0.8247 | 82.47% |
| CYP2C19 inhibition | - | 0.7385 | 73.85% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.8195 | 81.95% |
| CYP2C8 inhibition | + | 0.5185 | 51.85% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9314 | 93.14% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3656 | 36.56% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7295 | 72.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4854 | 48.54% |
| Acute Oral Toxicity (c) | III | 0.5521 | 55.21% |
| Estrogen receptor binding | + | 0.7766 | 77.66% |
| Androgen receptor binding | + | 0.6333 | 63.33% |
| Thyroid receptor binding | + | 0.5278 | 52.78% |
| Glucocorticoid receptor binding | + | 0.6503 | 65.03% |
| Aromatase binding | + | 0.5894 | 58.94% |
| PPAR gamma | + | 0.5539 | 55.39% |
| Honey bee toxicity | - | 0.5970 | 59.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8752 | 87.52% |
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 | 97.02% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.91% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.74% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.54% | 97.21% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.18% | 92.12% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.93% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.14% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.84% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.21% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.58% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.08% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.77% | 94.66% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.52% | 95.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.25% | 92.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.87% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.52% | 91.24% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.11% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.44% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.18% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.04% | 82.50% |
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 | 44584542 |
| LOTUS | LTS0049212 |
| wikiData | Q105378049 |