3-(1-Aminoethylidene)-6-methyl-2h-pyran-2,4(3h)-dione
| Internal ID | 731f8fe8-1881-4603-8015-34ec7f2285c3 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,9-10H,1-2H3 |
| InChI Key | NGBJXTBTFVALDW-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H9NO3 |
| Molecular Weight | 167.16 g/mol |
| Exact Mass | 167.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 70.40 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 876-70-0 |
| 3-(1-aminoethylidene)-6-methyl-2h-pyran-2,4(3h)-dione |
| NSC31670 |
| CHEMBL2036495 |
| SCHEMBL12117372 |
| DTXSID10417928 |
| DTXSID901229175 |
| HMS3080G21 |
| NSC-31670 |
| AKOS006293477 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9362 | 93.62% |
| Caco-2 | + | 0.7981 | 79.81% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8054 | 80.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein substrate | - | 0.9712 | 97.12% |
| CYP3A4 substrate | - | 0.6528 | 65.28% |
| CYP2C9 substrate | + | 0.6479 | 64.79% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.7011 | 70.11% |
| CYP2C9 inhibition | - | 0.9096 | 90.96% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.8831 | 88.31% |
| CYP1A2 inhibition | - | 0.8816 | 88.16% |
| CYP2C8 inhibition | - | 0.9532 | 95.32% |
| CYP inhibitory promiscuity | - | 0.8874 | 88.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.7426 | 74.26% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | + | 0.9796 | 97.96% |
| Skin irritation | - | 0.6064 | 60.64% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6324 | 63.24% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6527 | 65.27% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6221 | 62.21% |
| Acute Oral Toxicity (c) | III | 0.5939 | 59.39% |
| Estrogen receptor binding | - | 0.8092 | 80.92% |
| Androgen receptor binding | - | 0.6487 | 64.87% |
| Thyroid receptor binding | - | 0.7310 | 73.10% |
| Glucocorticoid receptor binding | - | 0.7897 | 78.97% |
| Aromatase binding | - | 0.6349 | 63.49% |
| PPAR gamma | - | 0.6726 | 67.26% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4416 | 44.16% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.64% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.18% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.63% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.89% | 90.71% |
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 | 135454201 |
| LOTUS | LTS0039912 |
| wikiData | Q75064503 |