6-Pent-2-enylpyran-2-one
| Internal ID | 29034391-afc8-472d-a090-da192b9b0acc |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-pent-2-enylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-5,7-8H,2,6H2,1H3 |
| InChI Key | FXNSMEZDQVVCOD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8195 | 81.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5428 | 54.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9446 | 94.46% |
| CYP3A4 substrate | - | 0.7045 | 70.45% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8403 | 84.03% |
| CYP2C9 inhibition | - | 0.7221 | 72.21% |
| CYP2C19 inhibition | + | 0.5088 | 50.88% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | + | 0.5783 | 57.83% |
| CYP2C8 inhibition | - | 0.9343 | 93.43% |
| CYP inhibitory promiscuity | - | 0.5965 | 59.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7632 | 76.32% |
| Carcinogenicity (trinary) | Non-required | 0.4374 | 43.74% |
| Eye corrosion | - | 0.5882 | 58.82% |
| Eye irritation | + | 0.9274 | 92.74% |
| Skin irritation | + | 0.5996 | 59.96% |
| Skin corrosion | - | 0.8703 | 87.03% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5943 | 59.43% |
| Micronuclear | - | 0.5919 | 59.19% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7342 | 73.42% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6439 | 64.39% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6860 | 68.60% |
| Acute Oral Toxicity (c) | III | 0.8232 | 82.32% |
| Estrogen receptor binding | - | 0.7835 | 78.35% |
| Androgen receptor binding | - | 0.8967 | 89.67% |
| Thyroid receptor binding | - | 0.8647 | 86.47% |
| Glucocorticoid receptor binding | - | 0.6184 | 61.84% |
| Aromatase binding | - | 0.6694 | 66.94% |
| PPAR gamma | - | 0.4893 | 48.93% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8076 | 80.76% |
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 | 95.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.19% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.61% | 91.11% |
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 | 78152504 |
| LOTUS | LTS0268272 |
| wikiData | Q104166876 |