Violapyrone F
| Internal ID | 3f5c7c91-ddad-42ab-ac0d-82f4599b8839 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-6-(5-hydroxy-5-methylhexyl)-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O4/c1-9-11(14)8-10(17-12(9)15)6-4-5-7-13(2,3)16/h8,14,16H,4-7H2,1-3H3 |
| InChI Key | MWCWSNFYKUOQRB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL3087386 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | + | 0.9259 | 92.59% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | - | 0.9516 | 95.16% |
| P-glycoprotein substrate | - | 0.8554 | 85.54% |
| CYP3A4 substrate | - | 0.5250 | 52.50% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.6450 | 64.50% |
| CYP2C9 inhibition | - | 0.7101 | 71.01% |
| CYP2C19 inhibition | - | 0.8552 | 85.52% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.6354 | 63.54% |
| CYP2C8 inhibition | - | 0.8098 | 80.98% |
| CYP inhibitory promiscuity | - | 0.9420 | 94.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.7031 | 70.31% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.7186 | 71.86% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5567 | 55.67% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5065 | 50.65% |
| skin sensitisation | - | 0.7274 | 72.74% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7538 | 75.38% |
| Acute Oral Toxicity (c) | III | 0.5754 | 57.54% |
| Estrogen receptor binding | - | 0.6276 | 62.76% |
| Androgen receptor binding | - | 0.5997 | 59.97% |
| Thyroid receptor binding | + | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.5891 | 58.91% |
| Aromatase binding | + | 0.5383 | 53.83% |
| PPAR gamma | + | 0.7187 | 71.87% |
| Honey bee toxicity | - | 0.9631 | 96.31% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 | 97.50% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.83% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.20% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.39% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.31% | 83.57% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.96% | 93.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.87% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.54% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.59% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.28% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72947855 |
| LOTUS | LTS0180536 |
| wikiData | Q77565041 |