1-O-Octadecyl-SN-glycero-3-phosphocholine
| Internal ID | f7f665ee-1193-4dbb-921f-bc2bd0e8eb1c |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Monoalkylglycerophosphocholines |
| IUPAC Name | [(2R)-2-hydroxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H56NO6P/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/h26,28H,5-25H2,1-4H3/t26-/m1/s1 |
| InChI Key | XKBJVQHMEXMFDZ-AREMUKBSSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C26H56NO6P |
| Molecular Weight | 509.70 g/mol |
| Exact Mass | 509.38452550 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 26 |
| 74430-89-0 |
| Lyso-PAF (C18) |
| 1-Octadecyl-sn-glycero-3-phosphocholine |
| PC(O-18:0/0:0) |
| LysoPC(O-18:0) |
| 1-O-Octadecylglycerol-3-phosphatidylcholine |
| LysoPC(18:0e/0:0) |
| CHEBI:75216 |
| [(2R)-2-hydroxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Ro 14-8160 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9057 | 90.57% |
| Caco-2 | - | 0.7710 | 77.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Plasma membrane | 0.4205 | 42.05% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9497 | 94.97% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4503 | 45.03% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7282 | 72.82% |
| CYP3A4 substrate | + | 0.5655 | 56.55% |
| 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 | - | 0.7508 | 75.08% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.8851 | 88.51% |
| Eye irritation | - | 0.7238 | 72.38% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.8007 | 80.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6087 | 60.87% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5946 | 59.46% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.7379 | 73.79% |
| Androgen receptor binding | + | 0.5698 | 56.98% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5925 | 59.25% |
| Aromatase binding | + | 0.5951 | 59.51% |
| PPAR gamma | + | 0.5506 | 55.06% |
| Honey bee toxicity | - | 0.8908 | 89.08% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5554 | 55.54% |
| 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 | 99.16% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.93% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.14% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.16% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 88.17% | 80.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.72% | 92.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.42% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.96% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.10% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.44% | 91.81% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.12% | 94.66% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.59% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.02% | 93.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.24% | 92.12% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.24% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2733532 |
| LOTUS | LTS0038792 |
| wikiData | Q27105036 |