Violapyrone D
| Internal ID | 28104a4a-0458-453a-8b31-e246d63ac918 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,16H,4-7H2,1-3H3 |
| InChI Key | GOCJYVVHNMQAMK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL3087384 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8776 | 87.76% |
| Caco-2 | + | 0.8951 | 89.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8653 | 86.53% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7785 | 77.85% |
| P-glycoprotein inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein substrate | - | 0.7818 | 78.18% |
| CYP3A4 substrate | - | 0.5207 | 52.07% |
| CYP2C9 substrate | + | 0.8742 | 87.42% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.6747 | 67.47% |
| CYP2C9 inhibition | - | 0.7528 | 75.28% |
| CYP2C19 inhibition | - | 0.7661 | 76.61% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | - | 0.6500 | 65.00% |
| CYP2C8 inhibition | - | 0.9416 | 94.16% |
| CYP inhibitory promiscuity | - | 0.9401 | 94.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8426 | 84.26% |
| Carcinogenicity (trinary) | Non-required | 0.7580 | 75.80% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.6573 | 65.73% |
| Skin corrosion | - | 0.8592 | 85.92% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5389 | 53.89% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8279 | 82.79% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6200 | 62.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7602 | 76.02% |
| Acute Oral Toxicity (c) | III | 0.5404 | 54.04% |
| Estrogen receptor binding | + | 0.6378 | 63.78% |
| Androgen receptor binding | + | 0.5508 | 55.08% |
| Thyroid receptor binding | - | 0.6511 | 65.11% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | - | 0.5103 | 51.03% |
| PPAR gamma | + | 0.6190 | 61.90% |
| Honey bee toxicity | - | 0.9695 | 96.95% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9678 | 96.78% |
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 | 97.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.55% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.79% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.61% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.84% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.94% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.79% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.62% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72947853 |
| LOTUS | LTS0247524 |
| wikiData | Q77561119 |