1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine
| Internal ID | c1805662-6649-4423-9704-6cffefe3f61d |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Monoalkylglycerophosphocholines |
| IUPAC Name | [(2R)-2-hydroxy-3-[(Z)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h10-11,26,28H,5-9,12-25H2,1-4H3/b11-10-/t26-/m1/s1 |
| InChI Key | HEEMBWYZIJABCR-ZXAYODBVSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H54NO6P |
| Molecular Weight | 507.70 g/mol |
| Exact Mass | 507.36887544 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 25 |
| PC(O-18:1(11Z)/0:0) |
| LPC(o18:1) |
| CHEMBL480671 |
| CHEBI:136371 |
| LMGP01060034 |
| lysophosphatidylcholine O-18:1(11Z)/0:0 |
| 1-[(11Z)-octadecenyl]-sn-glycero-3-phosphocholine |
| [(2R)-2-hydroxy-3-[(Z)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate |
| (2R)-2-hydroxy-3-{[(11Z)-octadec-11-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate |
| 3,5,9-Trioxa-4-phosphaheptacos-20-en-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, [R-(Z)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8835 | 88.35% |
| Caco-2 | - | 0.7474 | 74.74% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.5558 | 55.58% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7602 | 76.02% |
| P-glycoprotein inhibitior | - | 0.4433 | 44.33% |
| P-glycoprotein substrate | - | 0.7288 | 72.88% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| 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 | - | 0.6416 | 64.16% |
| 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 | - | 0.8118 | 81.18% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.8892 | 88.92% |
| Ames mutagenesis | - | 0.7707 | 77.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4768 | 47.68% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.7752 | 77.52% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.4640 | 46.40% |
| Estrogen receptor binding | + | 0.7560 | 75.60% |
| Androgen receptor binding | + | 0.6169 | 61.69% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4942 | 49.42% |
| Aromatase binding | + | 0.5443 | 54.43% |
| PPAR gamma | + | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.8705 | 87.05% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6377 | 63.77% |
| 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 | 99.22% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.39% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.93% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.51% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.28% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.14% | 85.94% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.75% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.56% | 93.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.62% | 80.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.35% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.33% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.61% | 91.81% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.60% | 93.03% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 83.51% | 90.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.85% | 89.63% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.80% | 92.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.02% | 93.31% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.93% | 86.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.45% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21672239 |
| LOTUS | LTS0047678 |
| wikiData | Q105031125 |