4-[[2-(1-Hydroxypropan-2-yl)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl]piperidine-2,6-dione
| Internal ID | 542a9bfc-7562-46b6-a88d-5b85ba787358 |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Piperidinones > Piperidinediones |
| IUPAC Name | 4-[[2-(1-hydroxypropan-2-yl)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO5/c1-8(7-17)15-9(2)12(18)6-11(21-15)3-10-4-13(19)16-14(20)5-10/h6,8-10,15,17H,3-5,7H2,1-2H3,(H,16,19,20) |
| InChI Key | CKQRNPRYRGFISR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO5 |
| Molecular Weight | 295.33 g/mol |
| Exact Mass | 295.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[[2-(1-Hydroxypropan-2-yl)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-2-1-hydroxypropan-2-yl-3-methyl-4-oxo-23-dihydropyran-6-ylmethylpiperidine-26-dione.jpg "2D Structure of 4-[[2-(1-Hydroxypropan-2-yl)-3-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9422 | 94.22% |
| Caco-2 | - | 0.6505 | 65.05% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6906 | 69.06% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.7412 | 74.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | - | 0.8452 | 84.52% |
| P-glycoprotein substrate | - | 0.6898 | 68.98% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.9234 | 92.34% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | - | 0.9151 | 91.51% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8041 | 80.41% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9827 | 98.27% |
| Skin irritation | - | 0.7178 | 71.78% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7369 | 73.69% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6103 | 61.03% |
| skin sensitisation | - | 0.8890 | 88.90% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.4588 | 45.88% |
| Estrogen receptor binding | + | 0.8092 | 80.92% |
| Androgen receptor binding | + | 0.6105 | 61.05% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.5835 | 58.35% |
| Aromatase binding | - | 0.6901 | 69.01% |
| PPAR gamma | + | 0.6806 | 68.06% |
| Honey bee toxicity | - | 0.8859 | 88.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6806 | 68.06% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.54% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.08% | 95.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.49% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.53% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.35% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.68% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.58% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.15% | 85.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.05% | 95.71% |
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 | 162814076 |
| LOTUS | LTS0264605 |
| wikiData | Q104166237 |