3-Hexenamide,4-ethyl-2-(hydroxyimino)-5-nitro-,(2E,3E)-
| Internal ID | b3fd1f70-4d13-4804-87bb-0c07e7ead597 |
| Taxonomy | Organic 1,3-dipolar compounds > Allyl-type 1,3-dipolar organic compounds > Organic nitro compounds > C-nitro compounds |
| IUPAC Name | (E,2E)-2-ethoxyimino-5-nitrohex-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13N3O4/c1-3-15-10-7(8(9)12)5-4-6(2)11(13)14/h4-6H,3H2,1-2H3,(H2,9,12)/b5-4+,10-7+ |
| InChI Key | NLIUQCVXSMCSHS-YIORLJKJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H13N3O4 |
| Molecular Weight | 215.21 g/mol |
| Exact Mass | 215.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | - | 0.6138 | 61.38% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6621 | 66.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8702 | 87.02% |
| P-glycoprotein inhibitior | - | 0.9675 | 96.75% |
| P-glycoprotein substrate | - | 0.9083 | 90.83% |
| CYP3A4 substrate | - | 0.5050 | 50.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.8593 | 85.93% |
| CYP2C9 inhibition | - | 0.7761 | 77.61% |
| CYP2C19 inhibition | - | 0.6059 | 60.59% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.7111 | 71.11% |
| CYP2C8 inhibition | - | 0.8863 | 88.63% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Danger | 0.4377 | 43.77% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.6465 | 64.65% |
| Skin irritation | - | 0.6629 | 66.29% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7880 | 78.80% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | - | 0.6576 | 65.76% |
| Androgen receptor binding | - | 0.8320 | 83.20% |
| Thyroid receptor binding | - | 0.6646 | 66.46% |
| Glucocorticoid receptor binding | - | 0.7162 | 71.62% |
| Aromatase binding | - | 0.8962 | 89.62% |
| PPAR gamma | - | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.6520 | 65.20% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 93.80% | 97.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.28% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.99% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.59% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.78% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.08% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.01% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53229990 |
| LOTUS | LTS0237817 |
| wikiData | Q105181360 |