N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide
| Internal ID | f7190a78-7ab2-4bb7-9688-f8866de44aa9 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17NO4/c1-7(2)12(13-8(3)14)10-5-9(16-4)6-11(15)17-10/h5-7,12H,1-4H3,(H,13,14) |
| InChI Key | WCMUUYZSUQJWRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17NO4 |
| Molecular Weight | 239.27 g/mol |
| Exact Mass | 239.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Compound NP-001554 |
| SCHEMBL21638074 |
| CHEBI:181355 |
| AKOS040740055 |
| NS00097094 |
| T130999 |
![2D Structure of N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1-4-methoxy-6-oxopyran-2-yl-2-methylpropylacetamide.jpg "2D Structure of N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9338 | 93.38% |
| Caco-2 | + | 0.7068 | 70.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8802 | 88.02% |
| P-glycoprotein inhibitior | - | 0.8816 | 88.16% |
| P-glycoprotein substrate | - | 0.8029 | 80.29% |
| CYP3A4 substrate | - | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.9221 | 92.21% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.7920 | 79.20% |
| CYP2C8 inhibition | - | 0.9803 | 98.03% |
| CYP inhibitory promiscuity | - | 0.8632 | 86.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8513 | 85.13% |
| Carcinogenicity (trinary) | Non-required | 0.6796 | 67.96% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9283 | 92.83% |
| Skin irritation | - | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7927 | 79.27% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5407 | 54.07% |
| skin sensitisation | - | 0.9643 | 96.43% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5645 | 56.45% |
| Acute Oral Toxicity (c) | III | 0.6798 | 67.98% |
| Estrogen receptor binding | - | 0.6360 | 63.60% |
| Androgen receptor binding | + | 0.5231 | 52.31% |
| Thyroid receptor binding | - | 0.6561 | 65.61% |
| Glucocorticoid receptor binding | - | 0.6855 | 68.55% |
| Aromatase binding | - | 0.6355 | 63.55% |
| PPAR gamma | - | 0.6093 | 60.93% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5700 | 57.00% |
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 | 97.18% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.38% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.46% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.24% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.17% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.05% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.90% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.10% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.57% | 83.82% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.05% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.19% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51136278 |
| LOTUS | LTS0028072 |
| wikiData | Q104200095 |