5-Hydroperoxyicosa-2,4,6,8-tetraenoic acid
| Internal ID | d07195fb-1de0-4931-8006-a37de39239f7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroperoxyeicosatetraenoic acids |
| IUPAC Name | 5-hydroperoxyicosa-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h12-18,23H,2-11H2,1H3,(H,21,22) |
| InChI Key | RDEYORKJEDLLDB-UHFFFAOYSA-N |
| Popularity | 270 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9543 | 95.43% |
| Caco-2 | - | 0.5268 | 52.68% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5544 | 55.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5413 | 54.13% |
| P-glycoprotein inhibitior | - | 0.7040 | 70.40% |
| P-glycoprotein substrate | - | 0.8434 | 84.34% |
| CYP3A4 substrate | + | 0.5132 | 51.32% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.9015 | 90.15% |
| CYP3A4 inhibition | - | 0.9374 | 93.74% |
| CYP2C9 inhibition | - | 0.8466 | 84.66% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.6694 | 66.94% |
| CYP2C8 inhibition | - | 0.6576 | 65.76% |
| CYP inhibitory promiscuity | - | 0.7510 | 75.10% |
| UGT catelyzed | - | 0.7638 | 76.38% |
| Carcinogenicity (binary) | - | 0.5767 | 57.67% |
| Carcinogenicity (trinary) | Non-required | 0.6550 | 65.50% |
| Eye corrosion | - | 0.6529 | 65.29% |
| Eye irritation | + | 0.7437 | 74.37% |
| Skin irritation | - | 0.6207 | 62.07% |
| Skin corrosion | - | 0.8776 | 87.76% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7228 | 72.28% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5872 | 58.72% |
| skin sensitisation | + | 0.5338 | 53.38% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9168 | 91.68% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5445 | 54.45% |
| Acute Oral Toxicity (c) | III | 0.7415 | 74.15% |
| Estrogen receptor binding | + | 0.6827 | 68.27% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | - | 0.4702 | 47.02% |
| Aromatase binding | + | 0.5498 | 54.98% |
| PPAR gamma | + | 0.7893 | 78.93% |
| Honey bee toxicity | - | 0.9721 | 97.21% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8550 | 85.50% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 | 96.29% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.58% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.66% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.56% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.51% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.12% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.27% | 91.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.58% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.50% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.86% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.82% | 97.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.17% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.36% | 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 | 54260564 |
| LOTUS | LTS0051519 |
| wikiData | Q105234174 |