Ethyl 8-oxooctadec-9-enoate
| Internal ID | 10e842f0-b81f-408f-ba0b-b110421b4719 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | ethyl 8-oxooctadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CC(=O)CCCCCCC(=O)OCC |
| SMILES (Isomeric) | CCCCCCCCC=CC(=O)CCCCCCC(=O)OCC |
| InChI | InChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3 |
| InChI Key | KQGOGACAZUWACN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8352 | 83.52% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6775 | 67.75% |
| P-glycoprotein inhibitior | - | 0.6034 | 60.34% |
| P-glycoprotein substrate | - | 0.9565 | 95.65% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8809 | 88.09% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.5931 | 59.31% |
| CYP2C8 inhibition | - | 0.7456 | 74.56% |
| CYP inhibitory promiscuity | - | 0.7300 | 73.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6723 | 67.23% |
| Carcinogenicity (trinary) | Non-required | 0.6593 | 65.93% |
| Eye corrosion | + | 0.7069 | 70.69% |
| Eye irritation | + | 0.9266 | 92.66% |
| Skin irritation | - | 0.6052 | 60.52% |
| Skin corrosion | - | 0.9814 | 98.14% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | + | 0.5286 | 52.86% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5682 | 56.82% |
| Acute Oral Toxicity (c) | III | 0.8046 | 80.46% |
| Estrogen receptor binding | - | 0.7416 | 74.16% |
| Androgen receptor binding | - | 0.8675 | 86.75% |
| Thyroid receptor binding | - | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | - | 0.6775 | 67.75% |
| Aromatase binding | - | 0.9073 | 90.73% |
| PPAR gamma | - | 0.5661 | 56.61% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.9224 | 92.24% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 99.75% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.40% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.99% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.45% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.18% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.74% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.20% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.78% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.33% | 90.17% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.32% | 86.67% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.25% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.70% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.08% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.93% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.72% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.31% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.97% | 97.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.36% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85394478 |
| LOTUS | LTS0173769 |
| wikiData | Q104170513 |