3-Ethyl-6-pent-2-en-2-ylpyran-2-one
| Internal ID | 2d7f5996-9d9c-4d01-a267-857cb96ef108 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-ethyl-6-pent-2-en-2-ylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O2/c1-4-6-9(3)11-8-7-10(5-2)12(13)14-11/h6-8H,4-5H2,1-3H3 |
| InChI Key | MHYXYBIZEFPTAE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.25 g/mol |
| Exact Mass | 192.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9319 | 93.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7183 | 71.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.9539 | 95.39% |
| P-glycoprotein substrate | - | 0.9262 | 92.62% |
| CYP3A4 substrate | - | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.6273 | 62.73% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.7317 | 73.17% |
| CYP2C19 inhibition | + | 0.6286 | 62.86% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | + | 0.7068 | 70.68% |
| CYP2C8 inhibition | - | 0.8691 | 86.91% |
| CYP inhibitory promiscuity | + | 0.7431 | 74.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9168 | 91.68% |
| Eye irritation | + | 0.6904 | 69.04% |
| Skin irritation | + | 0.5937 | 59.37% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6430 | 64.30% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.7236 | 72.36% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.6981 | 69.81% |
| Estrogen receptor binding | - | 0.8270 | 82.70% |
| Androgen receptor binding | - | 0.6045 | 60.45% |
| Thyroid receptor binding | - | 0.8502 | 85.02% |
| Glucocorticoid receptor binding | - | 0.7290 | 72.90% |
| Aromatase binding | - | 0.5420 | 54.20% |
| PPAR gamma | - | 0.6806 | 68.06% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.28% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.08% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.76% | 83.57% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.58% | 93.65% |
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 | 76018277 |
| LOTUS | LTS0002777 |
| wikiData | Q104171709 |