1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine
| Internal ID | fc5a8100-674f-444b-9b41-380bda156b4d |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Phosphatidylcholines |
| IUPAC Name | [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8+,16-14+,21-20+,24-23+,29-27+,35-33+/t44-/m1/s1 |
| InChI Key | IESVDEZGAHUQJU-PYFUMDFMSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C46H80NO8P |
| Molecular Weight | 806.10 g/mol |
| Exact Mass | 805.56215551 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 11.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 38 |
| PC(16:0/22:6) |
| PC(16:0/22:6(4E,7E,10E,13E,16E,19E)) |
| [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SCHEMBL29574758 |
| CHEBI:84797 |
| LMGP01010650 |
| Q27158076 |
| (2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate |
| 3,5,8-Trioxa-4-phosphatriaconta-12,15,18,21,24,27-hexaen-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, (R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8902 | 89.02% |
| Caco-2 | - | 0.8420 | 84.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Plasma membrane | 0.7625 | 76.25% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.7594 | 75.94% |
| P-glycoprotein substrate | + | 0.5187 | 51.87% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.7487 | 74.87% |
| CYP2C9 inhibition | - | 0.8809 | 88.09% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.8972 | 89.72% |
| CYP1A2 inhibition | - | 0.8590 | 85.90% |
| CYP2C8 inhibition | + | 0.5671 | 56.71% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5439 | 54.39% |
| Eye corrosion | - | 0.9162 | 91.62% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6445 | 64.45% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5926 | 59.26% |
| Acute Oral Toxicity (c) | III | 0.4787 | 47.87% |
| Estrogen receptor binding | + | 0.8155 | 81.55% |
| Androgen receptor binding | - | 0.7103 | 71.03% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.6465 | 64.65% |
| Aromatase binding | + | 0.5205 | 52.05% |
| PPAR gamma | + | 0.6644 | 66.44% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7755 | 77.55% |
| Fish aquatic toxicity | + | 0.8546 | 85.46% |
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 | 98.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.81% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.79% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.55% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.48% | 92.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.18% | 92.12% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.03% | 95.17% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 88.58% | 90.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.24% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.82% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.61% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.01% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.41% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.39% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.17% | 96.90% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.88% | 80.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.36% | 89.92% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6506479 |
| LOTUS | LTS0258030 |
| wikiData | Q27158076 |