4-(3-Hydroxy-2-methyl-5-oxopyrrolidin-1-yl)-2-(2-methylprop-1-enyl)-1,3-oxazin-6-one
| Internal ID | 7ae10ee8-7659-4e2e-95ff-a0a7c7ba4e18 |
| Taxonomy | Organoheterocyclic compounds > Imidolactams |
| IUPAC Name | 4-(3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl)-2-(2-methylprop-1-enyl)-1,3-oxazin-6-one |
| SMILES (Canonical) | CC1C(CC(=O)N1C2=CC(=O)OC(=N2)C=C(C)C)O |
| SMILES (Isomeric) | CC1C(CC(=O)N1C2=CC(=O)OC(=N2)C=C(C)C)O |
| InChI | InChI=1S/C13H16N2O4/c1-7(2)4-11-14-10(6-13(18)19-11)15-8(3)9(16)5-12(15)17/h4,6,8-9,16H,5H2,1-3H3 |
| InChI Key | AORKIGOJVHWLII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O4 |
| Molecular Weight | 264.28 g/mol |
| Exact Mass | 264.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9666 | 96.66% |
| Caco-2 | + | 0.6222 | 62.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5097 | 50.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7937 | 79.37% |
| P-glycoprotein inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein substrate | - | 0.7607 | 76.07% |
| CYP3A4 substrate | - | 0.5129 | 51.29% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.9728 | 97.28% |
| CYP2C9 inhibition | - | 0.7472 | 74.72% |
| CYP2C19 inhibition | - | 0.7814 | 78.14% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.8211 | 82.11% |
| CYP2C8 inhibition | - | 0.9552 | 95.52% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5090 | 50.90% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8121 | 81.21% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | - | 0.7191 | 71.91% |
| Androgen receptor binding | + | 0.5896 | 58.96% |
| Thyroid receptor binding | - | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | + | 0.6122 | 61.22% |
| Aromatase binding | - | 0.6198 | 61.98% |
| PPAR gamma | + | 0.6811 | 68.11% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7927 | 79.27% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.28% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.87% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.36% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.88% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816133 |
| LOTUS | LTS0031705 |
| wikiData | Q103816300 |