11-Hydroperoxy eicosatetraenoic acid
| Internal ID | 4beea002-f525-4cac-b4a0-ac2bb7e4742e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroperoxyeicosatetraenoic acids |
| IUPAC Name | 11-hydroperoxyicosa-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | CCCCCCCCCC(CC=CC=CC=CC=CC(=O)O)OO |
| SMILES (Isomeric) | CCCCCCCCCC(CC=CC=CC=CC=CC(=O)O)OO |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6,8-9,11-12,14-15,18-19,23H,2-5,7,10,13,16-17H2,1H3,(H,21,22) |
| InChI Key | QIZSAPCBUBDYCK-UHFFFAOYSA-N |
| Popularity | 7 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 | 6.40 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9285 | 92.85% |
| Caco-2 | - | 0.6309 | 63.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6105 | 61.05% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6644 | 66.44% |
| P-glycoprotein inhibitior | - | 0.6075 | 60.75% |
| P-glycoprotein substrate | - | 0.8749 | 87.49% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.9015 | 90.15% |
| CYP3A4 inhibition | - | 0.8864 | 88.64% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.8658 | 86.58% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | - | 0.5743 | 57.43% |
| CYP2C8 inhibition | - | 0.8340 | 83.40% |
| CYP inhibitory promiscuity | - | 0.8064 | 80.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6358 | 63.58% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.6702 | 67.02% |
| Eye irritation | - | 0.8537 | 85.37% |
| Skin irritation | - | 0.7288 | 72.88% |
| Skin corrosion | - | 0.8251 | 82.51% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7600 | 76.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | + | 0.4791 | 47.91% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8423 | 84.23% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5841 | 58.41% |
| Acute Oral Toxicity (c) | III | 0.5154 | 51.54% |
| Estrogen receptor binding | + | 0.6563 | 65.63% |
| Androgen receptor binding | - | 0.6108 | 61.08% |
| Thyroid receptor binding | + | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5592 | 55.92% |
| PPAR gamma | + | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7091 | 70.91% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 95.95% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.24% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.95% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.88% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.60% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.62% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.49% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.48% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.21% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.49% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.48% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.15% | 85.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.15% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.98% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.81% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.63% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.36% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
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 | 54230626 |
| LOTUS | LTS0042582 |
| wikiData | Q105222501 |