Ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate
| Internal ID | 5d6759fa-d13d-458d-84f6-57aee89ad0ab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate |
| SMILES (Canonical) | CCC=CCC=CC(C=CCC=CCC=CCCCC(=O)OCC)O |
| SMILES (Isomeric) | CCC=CCC=CC(C=CCC=CCC=CCCCC(=O)OCC)O |
| InChI | InChI=1S/C22H34O3/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/h5-6,8-11,15-16,18-19,21,23H,3-4,7,12-14,17,20H2,1-2H3 |
| InChI Key | FRYOLNYYHOUSQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7749 | 77.49% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.7381 | 73.81% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8183 | 81.83% |
| P-glycoprotein inhibitior | - | 0.5897 | 58.97% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | + | 0.5264 | 52.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.9224 | 92.24% |
| CYP2C19 inhibition | - | 0.9447 | 94.47% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.7405 | 74.05% |
| CYP2C8 inhibition | - | 0.8537 | 85.37% |
| CYP inhibitory promiscuity | - | 0.7116 | 71.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.6925 | 69.25% |
| Eye corrosion | + | 0.5996 | 59.96% |
| Eye irritation | - | 0.8705 | 87.05% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9851 | 98.51% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8126 | 81.26% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7223 | 72.23% |
| skin sensitisation | + | 0.7708 | 77.08% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8754 | 87.54% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8300 | 83.00% |
| Acute Oral Toxicity (c) | III | 0.6745 | 67.45% |
| Estrogen receptor binding | + | 0.6947 | 69.47% |
| Androgen receptor binding | - | 0.9474 | 94.74% |
| Thyroid receptor binding | - | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.6058 | 60.58% |
| Aromatase binding | - | 0.5713 | 57.13% |
| PPAR gamma | + | 0.6245 | 62.45% |
| Honey bee toxicity | - | 0.9147 | 91.47% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8310 | 83.10% |
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 | 96.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.77% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.86% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.65% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 83.04% | 90.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.14% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
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 | 72739135 |
| LOTUS | LTS0002706 |
| wikiData | Q105000502 |