(4S)-7-acetyl-4-propan-2-yl-1,4-dihydropyrido[2,1-c][1,4]oxazine-3,8-dione
| Internal ID | 15fca854-5a9b-4fed-801e-02704c15a4fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | (4S)-7-acetyl-4-propan-2-yl-1,4-dihydropyrido[2,1-c][1,4]oxazine-3,8-dione |
| SMILES (Canonical) | CC(C)C1C(=O)OCC2=CC(=O)C(=CN12)C(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)OCC2=CC(=O)C(=CN12)C(=O)C |
| InChI | InChI=1S/C13H15NO4/c1-7(2)12-13(17)18-6-9-4-11(16)10(8(3)15)5-14(9)12/h4-5,7,12H,6H2,1-3H3/t12-/m0/s1 |
| InChI Key | KHSSYAAJRGQWDH-LBPRGKRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15NO4 |
| Molecular Weight | 249.26 g/mol |
| Exact Mass | 249.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 63.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (4S)-7-acetyl-4-propan-2-yl-1,4-dihydropyrido[2,1-c][1,4]oxazine-3,8-dione |
| (4S)-7-acetyl-4-propan-2-yl-1,4-dihydropyrido(2,1-c)(1,4)oxazine-3,8-dione |
| RefChem:137595 |
| SCHEMBL30190262 |
| CHEBI:204140 |
| 5-methoxy-2,8-dimethyl-2-(4-methyl-2-oxopent-3-enyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one |
![2D Structure of (4S)-7-acetyl-4-propan-2-yl-1,4-dihydropyrido[2,1-c][1,4]oxazine-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4s-7-acetyl-4-propan-2-yl-14-dihydropyrido21-c14oxazine-38-dione.jpg "2D Structure of (4S)-7-acetyl-4-propan-2-yl-1,4-dihydropyrido[2,1-c][1,4]oxazine-3,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9624 | 96.24% |
| Caco-2 | + | 0.7279 | 72.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5081 | 50.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | - | 0.8846 | 88.46% |
| P-glycoprotein inhibitior | - | 0.9262 | 92.62% |
| P-glycoprotein substrate | - | 0.5865 | 58.65% |
| CYP3A4 substrate | - | 0.5836 | 58.36% |
| CYP2C9 substrate | + | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.6251 | 62.51% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.5554 | 55.54% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | + | 0.8660 | 86.60% |
| CYP2C8 inhibition | - | 0.9679 | 96.79% |
| CYP inhibitory promiscuity | - | 0.7772 | 77.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7541 | 75.41% |
| Skin irritation | - | 0.8200 | 82.00% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4691 | 46.91% |
| Micronuclear | + | 0.7074 | 70.74% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8875 | 88.75% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7299 | 72.99% |
| Acute Oral Toxicity (c) | III | 0.7365 | 73.65% |
| Estrogen receptor binding | - | 0.8240 | 82.40% |
| Androgen receptor binding | - | 0.6368 | 63.68% |
| Thyroid receptor binding | - | 0.8117 | 81.17% |
| Glucocorticoid receptor binding | - | 0.7092 | 70.92% |
| Aromatase binding | - | 0.6267 | 62.67% |
| PPAR gamma | - | 0.8662 | 86.62% |
| Honey bee toxicity | - | 0.9223 | 92.23% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7091 | 70.91% |
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 | 96.09% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.98% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.24% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.28% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.81% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.03% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.66% | 87.67% |
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| PubChem | 132599511 |
| LOTUS | LTS0229922 |
| wikiData | Q77384089 |