Pyridinopyrone A
| Internal ID | f66db4f5-d31f-40f0-95d5-eee51865ce82 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19NO3/c1-16(8-5-9-17-10-6-12-21-15-17)7-3-4-11-18-13-19(23-2)14-20(22)24-18/h3-15H,1-2H3/b7-3+,9-5+,11-4+,16-8+ |
| InChI Key | DRMNBCGDVZVONI-KSRFAKHSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H19NO3 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 48.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEBI:69242 |
| Q27137580 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6706 | 67.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7453 | 74.53% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | + | 0.6712 | 67.12% |
| P-glycoprotein substrate | - | 0.8115 | 81.15% |
| CYP3A4 substrate | + | 0.5427 | 54.27% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | + | 0.5791 | 57.91% |
| CYP2C9 inhibition | - | 0.5971 | 59.71% |
| CYP2C19 inhibition | + | 0.8961 | 89.61% |
| CYP2D6 inhibition | - | 0.8353 | 83.53% |
| CYP1A2 inhibition | + | 0.8274 | 82.74% |
| CYP2C8 inhibition | + | 0.6957 | 69.57% |
| CYP inhibitory promiscuity | + | 0.9004 | 90.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8441 | 84.41% |
| Carcinogenicity (trinary) | Non-required | 0.5324 | 53.24% |
| Eye corrosion | - | 0.9673 | 96.73% |
| Eye irritation | - | 0.6553 | 65.53% |
| Skin irritation | - | 0.7235 | 72.35% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8522 | 85.22% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.7771 | 77.71% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5694 | 56.94% |
| Estrogen receptor binding | + | 0.9423 | 94.23% |
| Androgen receptor binding | + | 0.5217 | 52.17% |
| Thyroid receptor binding | + | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | + | 0.8999 | 89.99% |
| PPAR gamma | + | 0.6692 | 66.92% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7564 | 75.64% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.71% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.21% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.55% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.14% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.62% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.38% | 85.14% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 89.24% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.77% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.74% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.45% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.06% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.79% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.81% | 97.36% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.72% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.32% | 99.17% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.41% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53493722 |
| LOTUS | LTS0049396 |
| wikiData | Q27137580 |