1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol
| Internal ID | 8211f65e-4cfa-474a-aca5-38f98f84b105 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Phosphatidylethanols |
| IUPAC Name | [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| InChI | InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1 |
| InChI Key | JCABVIFDXFFRMT-PLOGQBHYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C39H75O8P |
| Molecular Weight | 703.00 g/mol |
| Exact Mass | 702.51995634 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 12.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 37 |
| SCHEMBL18250362 |
| DTXSID101354659 |
| 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol |
| (2R)-1-((Ethoxy(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate |
| 16:0-18:1 Phosphatidylethanol, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol |
| 765260-45-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8346 | 83.46% |
| Caco-2 | - | 0.8014 | 80.14% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6165 | 61.65% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | + | 0.6985 | 69.85% |
| P-glycoprotein substrate | - | 0.7626 | 76.26% |
| CYP3A4 substrate | + | 0.5883 | 58.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | - | 0.8595 | 85.95% |
| CYP2C19 inhibition | - | 0.8152 | 81.52% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.8375 | 83.75% |
| CYP2C8 inhibition | - | 0.7332 | 73.32% |
| CYP inhibitory promiscuity | - | 0.9435 | 94.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | + | 0.4802 | 48.02% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | - | 0.6992 | 69.92% |
| Skin corrosion | - | 0.5555 | 55.55% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4051 | 40.51% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.8369 | 83.69% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7442 | 74.42% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | - | 0.7115 | 71.15% |
| Thyroid receptor binding | - | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.5589 | 55.89% |
| Aromatase binding | - | 0.5762 | 57.62% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.7042 | 70.42% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7878 | 78.78% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.63% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.41% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.08% | 95.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.74% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.46% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.53% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.67% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.98% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.54% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.37% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.80% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.68% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.34% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.08% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.44% | 93.56% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.75% | 94.01% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.67% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.55% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.45% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.20% | 91.19% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 81.19% | 96.99% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.96% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.49% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.21% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.19% | 93.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.17% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101937605 |
| LOTUS | LTS0020068 |
| wikiData | Q104387985 |