Ethyl 12-hydroxyicosa-5,8,10,14-tetraenoate
| Internal ID | 4692275b-1939-4417-936f-e2c563d406c7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | ethyl 12-hydroxyicosa-5,8,10,14-tetraenoate |
| SMILES (Canonical) | CCCCCC=CCC(C=CC=CCC=CCCCC(=O)OCC)O |
| SMILES (Isomeric) | CCCCCC=CCC(C=CC=CCC=CCCCC(=O)OCC)O |
| InChI | InChI=1S/C22H36O3/c1-3-5-6-7-12-15-18-21(23)19-16-13-10-8-9-11-14-17-20-22(24)25-4-2/h9-13,15-16,19,21,23H,3-8,14,17-18,20H2,1-2H3 |
| InChI Key | YCIKGMHBYGTPMB-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 | 5.90 |
| 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 | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5975 | 59.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6921 | 69.21% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | - | 0.3334 | 33.34% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8125 | 81.25% |
| P-glycoprotein inhibitior | - | 0.5104 | 51.04% |
| P-glycoprotein substrate | - | 0.8952 | 89.52% |
| CYP3A4 substrate | + | 0.5637 | 56.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.8776 | 87.76% |
| CYP2C9 inhibition | - | 0.9450 | 94.50% |
| CYP2C19 inhibition | - | 0.9434 | 94.34% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.6467 | 64.67% |
| CYP2C8 inhibition | - | 0.6386 | 63.86% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.7596 | 75.96% |
| Eye corrosion | + | 0.5548 | 55.48% |
| Eye irritation | - | 0.8816 | 88.16% |
| Skin irritation | - | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6726 | 67.26% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7261 | 72.61% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9402 | 94.02% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7509 | 75.09% |
| Acute Oral Toxicity (c) | III | 0.4405 | 44.05% |
| Estrogen receptor binding | + | 0.6677 | 66.77% |
| Androgen receptor binding | - | 0.7729 | 77.29% |
| Thyroid receptor binding | - | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.6630 | 66.30% |
| Aromatase binding | - | 0.6786 | 67.86% |
| PPAR gamma | + | 0.5504 | 55.04% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6453 | 64.53% |
| Fish aquatic toxicity | + | 0.9353 | 93.53% |
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 | 98.79% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.14% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.41% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.22% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.06% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.66% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.11% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 86.93% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.44% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.63% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.66% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.27% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.12% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.27% | 97.00% |
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 | 163040979 |
| LOTUS | LTS0220786 |
| wikiData | Q105346282 |