4-(2,3-Butadienyl)-2H-pyran-2-one
| Internal ID | 2809f87f-f800-4cd0-ad6e-edacd74e79be |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | C=C=CCC1=CC(=O)OC=C1 |
| SMILES (Isomeric) | C=C=CCC1=CC(=O)OC=C1 |
| InChI | InChI=1S/C9H8O2/c1-2-3-4-8-5-6-11-9(10)7-8/h3,5-7H,1,4H2 |
| InChI Key | YMPSDIOQNNBLRO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H8O2 |
| Molecular Weight | 148.16 g/mol |
| Exact Mass | 148.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 4-(2,3-Butadienyl)-2H-pyran-2-one |
| CHEBI:198879 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.8044 | 80.44% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5576 | 55.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9317 | 93.17% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9597 | 95.97% |
| CYP3A4 substrate | - | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.7556 | 75.56% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.6252 | 62.52% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.7237 | 72.37% |
| CYP2C8 inhibition | - | 0.7714 | 77.14% |
| CYP inhibitory promiscuity | - | 0.8317 | 83.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7148 | 71.48% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | + | 0.8671 | 86.71% |
| Eye irritation | + | 0.9758 | 97.58% |
| Skin irritation | + | 0.8741 | 87.41% |
| Skin corrosion | - | 0.5162 | 51.62% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7591 | 75.91% |
| Micronuclear | - | 0.6019 | 60.19% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6032 | 60.32% |
| Acute Oral Toxicity (c) | III | 0.6102 | 61.02% |
| Estrogen receptor binding | - | 0.9405 | 94.05% |
| Androgen receptor binding | - | 0.7194 | 71.94% |
| Thyroid receptor binding | - | 0.8395 | 83.95% |
| Glucocorticoid receptor binding | - | 0.5091 | 50.91% |
| Aromatase binding | - | 0.5792 | 57.92% |
| PPAR gamma | - | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8959 | 89.59% |
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 | 92.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.46% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.31% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.25% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.50% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.15% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101408975 |
| LOTUS | LTS0158481 |
| wikiData | Q75063517 |