ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
| Internal ID | 3fbc796a-aa87-45a0-ae58-75a9e5965e21 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22(24)25-4-2/h8-9,11-12,14-16,18,21,23H,3-7,10,13,17,19-20H2,1-2H3/b9-8-,12-11-,15-14-,18-16+/t21-/m1/s1 |
| InChI Key | OWKGEPMKWDOLFO-XEGANCEHSA-N |
| Popularity | 2 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 | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.6437 | 64.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8062 | 80.62% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.6977 | 69.77% |
| OATP1B3 inhibitior | + | 0.8855 | 88.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7258 | 72.58% |
| P-glycoprotein inhibitior | - | 0.5600 | 56.00% |
| P-glycoprotein substrate | - | 0.8992 | 89.92% |
| CYP3A4 substrate | + | 0.5538 | 55.38% |
| 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 | - | 0.7522 | 75.22% |
| CYP inhibitory promiscuity | - | 0.8034 | 80.34% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7192 | 71.92% |
| Eye corrosion | - | 0.5982 | 59.82% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | - | 0.6833 | 68.33% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6430 | 64.30% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.7329 | 73.29% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8912 | 89.12% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7176 | 71.76% |
| Acute Oral Toxicity (c) | IV | 0.5755 | 57.55% |
| Estrogen receptor binding | + | 0.7523 | 75.23% |
| Androgen receptor binding | - | 0.8166 | 81.66% |
| Thyroid receptor binding | + | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.6580 | 65.80% |
| Aromatase binding | - | 0.6074 | 60.74% |
| PPAR gamma | + | 0.6358 | 63.58% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.5000 | 50.00% |
| 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 | 98.78% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.31% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.47% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.88% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.63% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.10% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.80% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.75% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.71% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.95% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.12% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.69% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.68% | 92.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.48% | 96.00% |
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 | 14775056 |
| LOTUS | LTS0162469 |
| wikiData | Q105202059 |