8-Acetoxy pestalopyrone
| Internal ID | 71189c51-4e71-4fb2-9761-d1edbfa51437 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h4,6-7H,5H2,1-3H3/b8-4+ |
| InChI Key | RUWWIJRJMNFCBD-XBXARRHUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.8563 | 85.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5849 | 58.49% |
| P-glycoprotein inhibitior | - | 0.9037 | 90.37% |
| P-glycoprotein substrate | - | 0.9403 | 94.03% |
| CYP3A4 substrate | - | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.7528 | 75.28% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | + | 0.5988 | 59.88% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | + | 0.7215 | 72.15% |
| CYP2C8 inhibition | - | 0.8099 | 80.99% |
| CYP inhibitory promiscuity | + | 0.5508 | 55.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8558 | 85.58% |
| Carcinogenicity (trinary) | Non-required | 0.7019 | 70.19% |
| Eye corrosion | - | 0.9450 | 94.50% |
| Eye irritation | + | 0.7323 | 73.23% |
| Skin irritation | - | 0.6865 | 68.65% |
| Skin corrosion | - | 0.9789 | 97.89% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5899 | 58.99% |
| Micronuclear | - | 0.5526 | 55.26% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7728 | 77.28% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4835 | 48.35% |
| Acute Oral Toxicity (c) | III | 0.5668 | 56.68% |
| Estrogen receptor binding | - | 0.5534 | 55.34% |
| Androgen receptor binding | + | 0.6802 | 68.02% |
| Thyroid receptor binding | - | 0.7075 | 70.75% |
| Glucocorticoid receptor binding | + | 0.5602 | 56.02% |
| Aromatase binding | - | 0.5727 | 57.27% |
| PPAR gamma | - | 0.5950 | 59.50% |
| Honey bee toxicity | - | 0.9059 | 90.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9446 | 94.46% |
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 | 96.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.36% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.04% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.66% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.31% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.75% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.35% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.79% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.19% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53254546 |
| LOTUS | LTS0187466 |
| wikiData | Q105245852 |