PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))
| Internal ID | 0a410da0-6a5c-4cd8-a7ea-6c0a8efdfb40 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Phosphatidylcholines |
| IUPAC Name | [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| SMILES (Canonical) | CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C |
| SMILES (Isomeric) | CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C |
| InChI | InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,42H,6-7,9,11-12,17-18,21,24,26,28-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1 |
| InChI Key | XYZGDARMQJBJAP-WKOATJLPSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C44H76NO8P |
| Molecular Weight | 778.00 g/mol |
| Exact Mass | 777.53085538 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 10.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 36 |
| 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine |
| ((2R)-3-((7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl)oxy-2-((Z)-tetradec-9-enoyl)oxypropyl) 2-(trimethylazaniumyl)ethyl phosphate |
| [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| RefChem:170437 |
| PC(14:1_22:5) |
| SCHEMBL30651370 |
| CHEBI:88430 |
| GPCho(22:5n3/14:1n5) |
| GPCho(22:5w3/14:1w5) |
| LMGP01012235 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8902 | 89.02% |
| Caco-2 | - | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Plasma membrane | 0.7625 | 76.25% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8135 | 81.35% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | + | 0.7556 | 75.56% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| 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 | + | 0.5785 | 57.85% |
| 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 | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3815 | 38.15% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | III | 0.4787 | 47.87% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | - | 0.7190 | 71.90% |
| Thyroid receptor binding | + | 0.5223 | 52.23% |
| Glucocorticoid receptor binding | + | 0.6671 | 66.71% |
| Aromatase binding | + | 0.5224 | 52.24% |
| PPAR gamma | + | 0.6677 | 66.77% |
| Honey bee toxicity | - | 0.8298 | 82.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8124 | 81.24% |
| 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 | 98.90% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.72% | 97.29% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 94.44% | 90.75% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.90% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.03% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.46% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.43% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.81% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.61% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.75% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.22% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.64% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.28% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.23% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.57% | 92.12% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.33% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.06% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 53479343 |
| LOTUS | LTS0273106 |
| wikiData | Q27160294 |