4-hydroxy-N-methoxy-4-oxobut-2-en-1-imine oxide
| Internal ID | dc4a8ef2-46b2-43d3-813c-d769b6165b1a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids |
| IUPAC Name | 4-hydroxy-N-methoxy-4-oxobut-2-en-1-imine oxide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H7NO4/c1-10-6(9)4-2-3-5(7)8/h2-4H,1H3,(H,7,8) |
| InChI Key | HBAKIZJZZAZTAP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C5H7NO4 |
| Molecular Weight | 145.11 g/mol |
| Exact Mass | 145.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 75.30 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8042 | 80.42% |
| Caco-2 | + | 0.8598 | 85.98% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7015 | 70.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.9771 | 97.71% |
| CYP3A4 substrate | - | 0.5911 | 59.11% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.9214 | 92.14% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.7941 | 79.41% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.5997 | 59.97% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.9518 | 95.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5145 | 51.45% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.7942 | 79.42% |
| Eye irritation | + | 0.9473 | 94.73% |
| Skin irritation | - | 0.5456 | 54.56% |
| Skin corrosion | - | 0.8124 | 81.24% |
| Ames mutagenesis | + | 0.5126 | 51.26% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8607 | 86.07% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7681 | 76.81% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5904 | 59.04% |
| Acute Oral Toxicity (c) | III | 0.5908 | 59.08% |
| Estrogen receptor binding | - | 0.8398 | 83.98% |
| Androgen receptor binding | - | 0.8241 | 82.41% |
| Thyroid receptor binding | - | 0.7447 | 74.47% |
| Glucocorticoid receptor binding | - | 0.6595 | 65.95% |
| Aromatase binding | - | 0.8165 | 81.65% |
| PPAR gamma | - | 0.7662 | 76.62% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8155 | 81.55% |
| Fish aquatic toxicity | + | 0.6857 | 68.57% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.40% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.14% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 131513917 |
| LOTUS | LTS0089604 |
| wikiData | Q104167672 |