1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine
| Internal ID | f7f8ccc3-a211-4ce6-a0c3-88e78d37ba49 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Phosphatidylcholines |
| IUPAC Name | [2-[(E)-7-carboxy-5-hydroxyhept-6-enoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/b23-22+ |
| InChI Key | URBBRAZIPCKXJD-GHVJWSGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H60NO11P |
| Molecular Weight | 665.80 g/mol |
| Exact Mass | 665.39039873 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 30 |
| CHEBI:34119 |
| Q27115824 |
| 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphocholine |
| [2-[(E)-7-carboxy-5-hydroxyhept-6-enoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9239 | 92.39% |
| Caco-2 | - | 0.8374 | 83.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Plasma membrane | 0.4584 | 45.84% |
| OATP2B1 inhibitior | - | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | + | 0.6934 | 69.34% |
| P-glycoprotein substrate | + | 0.5741 | 57.41% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.6526 | 65.26% |
| CYP2C9 inhibition | - | 0.8447 | 84.47% |
| CYP2C19 inhibition | - | 0.7363 | 73.63% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | - | 0.8576 | 85.76% |
| CYP2C8 inhibition | + | 0.5460 | 54.60% |
| CYP inhibitory promiscuity | - | 0.9800 | 98.00% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5541 | 55.41% |
| Eye corrosion | - | 0.9328 | 93.28% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5994 | 59.94% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.8051 | 80.51% |
| skin sensitisation | - | 0.7946 | 79.46% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4573 | 45.73% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.8254 | 82.54% |
| Androgen receptor binding | - | 0.8069 | 80.69% |
| Thyroid receptor binding | - | 0.5422 | 54.22% |
| Glucocorticoid receptor binding | - | 0.4704 | 47.04% |
| Aromatase binding | + | 0.5261 | 52.61% |
| PPAR gamma | + | 0.5596 | 55.96% |
| Honey bee toxicity | - | 0.7709 | 77.09% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6324 | 63.24% |
| Fish aquatic toxicity | + | 0.8232 | 82.32% |
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 | 98.42% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.01% | 97.29% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 96.45% | 92.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.61% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.31% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.99% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.43% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.37% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.87% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.44% | 91.81% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.76% | 89.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.46% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.99% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.91% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.01% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.20% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.63% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.59% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.47% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.90% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.80% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5282301 |
| LOTUS | LTS0066468 |
| wikiData | Q27115824 |