ethyl (5Z,8Z,11Z,13S,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoate
| Internal ID | 474d2b73-6bfc-43bc-acf7-791c90930893 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | ethyl (5Z,8Z,11Z,13S,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoate |
| SMILES (Canonical) | CCCCCC=CC(C=CCC=CCC=CCCCC(=O)OCC)O |
| SMILES (Isomeric) | CCCCC/C=C\[C@@H](/C=C\C/C=C\C/C=C\CCCC(=O)OCC)O |
| InChI | InChI=1S/C22H36O3/c1-3-5-6-12-15-18-21(23)19-16-13-10-8-7-9-11-14-17-20-22(24)25-4-2/h8-11,15-16,18-19,21,23H,3-7,12-14,17,20H2,1-2H3/b10-8-,11-9-,18-15-,19-16-/t21-/m0/s1 |
| InChI Key | QIAWNQWNJDEDRK-JGHLCRFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.5925 | 59.25% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | - | 0.3554 | 35.54% |
| OATP1B3 inhibitior | + | 0.9143 | 91.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein inhibitior | - | 0.5616 | 56.16% |
| P-glycoprotein substrate | - | 0.9349 | 93.49% |
| CYP3A4 substrate | + | 0.5159 | 51.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8767 | 87.67% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.9202 | 92.02% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.5672 | 56.72% |
| CYP2C8 inhibition | - | 0.7471 | 74.71% |
| CYP inhibitory promiscuity | - | 0.7276 | 72.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7223 | 72.23% |
| Carcinogenicity (trinary) | Non-required | 0.7071 | 70.71% |
| Eye corrosion | + | 0.5825 | 58.25% |
| Eye irritation | - | 0.8541 | 85.41% |
| Skin irritation | - | 0.6507 | 65.07% |
| Skin corrosion | - | 0.9852 | 98.52% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7013 | 70.13% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | + | 0.8408 | 84.08% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8740 | 87.40% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7233 | 72.33% |
| Acute Oral Toxicity (c) | III | 0.7635 | 76.35% |
| Estrogen receptor binding | + | 0.6073 | 60.73% |
| Androgen receptor binding | - | 0.8983 | 89.83% |
| Thyroid receptor binding | - | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | - | 0.5734 | 57.34% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6153 | 61.53% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.18% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.90% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.08% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.83% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.07% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.03% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.91% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.98% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.70% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.64% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.16% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.77% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.64% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.76% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.01% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162991646 |
| LOTUS | LTS0253607 |
| wikiData | Q105221279 |