Ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
| Internal ID | c49e92d7-f6e2-45e0-9683-e2d399b0679b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate |
| SMILES (Canonical) | CCCCCC(C=CC=CCC=CCC=CCCCC(=O)OCC)O |
| SMILES (Isomeric) | CCCCCC(C=CC=CCC=CCC=CCCCC(=O)OCC)O |
| InChI | InChI=1S/C22H36O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h6-7,10-13,16,19,21,23H,3-5,8-9,14-15,17-18,20H2,1-2H3 |
| InChI Key | DXWNFRGRLVMUIG-UHFFFAOYSA-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 | 5.80 |
| 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 | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5909 | 59.09% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8062 | 80.62% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.7098 | 70.98% |
| OATP1B3 inhibitior | + | 0.8855 | 88.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9025 | 90.25% |
| P-glycoprotein inhibitior | - | 0.4915 | 49.15% |
| P-glycoprotein substrate | - | 0.8879 | 88.79% |
| CYP3A4 substrate | + | 0.5692 | 56.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.9246 | 92.46% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.5387 | 53.87% |
| CYP2C8 inhibition | - | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | - | 0.8034 | 80.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7192 | 71.92% |
| Eye corrosion | - | 0.5982 | 59.82% |
| Eye irritation | - | 0.8546 | 85.46% |
| Skin irritation | - | 0.6833 | 68.33% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6948 | 69.48% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7329 | 73.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8912 | 89.12% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6426 | 64.26% |
| Acute Oral Toxicity (c) | IV | 0.5755 | 57.55% |
| Estrogen receptor binding | + | 0.7565 | 75.65% |
| Androgen receptor binding | - | 0.8166 | 81.66% |
| Thyroid receptor binding | - | 0.5574 | 55.74% |
| Glucocorticoid receptor binding | + | 0.6278 | 62.78% |
| Aromatase binding | - | 0.6604 | 66.04% |
| PPAR gamma | + | 0.5550 | 55.50% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6453 | 64.53% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 | 98.33% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.03% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.31% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.73% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.52% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.46% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.56% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.50% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.44% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.89% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.55% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.41% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.10% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.53% | 96.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.26% | 92.32% |
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 | 72739138 |
| LOTUS | LTS0243960 |
| wikiData | Q104991234 |