6-Prop-1-enylpyran-2-one
| Internal ID | bee6222d-45d4-43a8-9287-65cf61df67e2 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-prop-1-enylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O2/c1-2-4-7-5-3-6-8(9)10-7/h2-6H,1H3 |
| InChI Key | IMJOSRPWZSPQMC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H8O2 |
| Molecular Weight | 136.15 g/mol |
| Exact Mass | 136.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8985 | 89.85% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6997 | 69.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9838 | 98.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9694 | 96.94% |
| CYP3A4 substrate | - | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 0.6203 | 62.03% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.8888 | 88.88% |
| CYP2C9 inhibition | - | 0.8771 | 87.71% |
| CYP2C19 inhibition | - | 0.6985 | 69.85% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | + | 0.5243 | 52.43% |
| CYP2C8 inhibition | - | 0.9597 | 95.97% |
| CYP inhibitory promiscuity | - | 0.7999 | 79.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7948 | 79.48% |
| Carcinogenicity (trinary) | Non-required | 0.4565 | 45.65% |
| Eye corrosion | + | 0.8464 | 84.64% |
| Eye irritation | + | 0.9923 | 99.23% |
| Skin irritation | + | 0.8961 | 89.61% |
| Skin corrosion | - | 0.7176 | 71.76% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8135 | 81.35% |
| Micronuclear | + | 0.6281 | 62.81% |
| Hepatotoxicity | + | 0.7024 | 70.24% |
| skin sensitisation | + | 0.6877 | 68.77% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5250 | 52.50% |
| Acute Oral Toxicity (c) | III | 0.7191 | 71.91% |
| Estrogen receptor binding | - | 0.9374 | 93.74% |
| Androgen receptor binding | - | 0.9048 | 90.48% |
| Thyroid receptor binding | - | 0.8452 | 84.52% |
| Glucocorticoid receptor binding | - | 0.7724 | 77.24% |
| Aromatase binding | - | 0.8445 | 84.45% |
| PPAR gamma | - | 0.8539 | 85.39% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6569 | 65.69% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.84% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.31% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.88% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.03% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
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 | 74377084 |
| LOTUS | LTS0136438 |
| wikiData | Q105115714 |