Pyridinopyrone B
| Internal ID | 18afb707-b12e-43e3-b51a-30660fd60012 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-3-methyl-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/C21H21NO3/c1-16(9-6-10-18-11-7-13-22-15-18)8-4-5-12-19-14-20(24-3)17(2)21(23)25-19/h4-15H,1-3H3/b8-4+,10-6+,12-5+,16-9+ |
| InChI Key | SQIDDVNMQFWMLQ-GOZIZPNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H21NO3 |
| Molecular Weight | 335.40 g/mol |
| Exact Mass | 335.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 48.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEBI:69243 |
| Q27137581 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5843 | 58.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6671 | 66.71% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9257 | 92.57% |
| P-glycoprotein inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein substrate | - | 0.7184 | 71.84% |
| CYP3A4 substrate | + | 0.5760 | 57.60% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.5248 | 52.48% |
| CYP2C9 inhibition | - | 0.7157 | 71.57% |
| CYP2C19 inhibition | + | 0.9064 | 90.64% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | + | 0.7876 | 78.76% |
| CYP2C8 inhibition | + | 0.7707 | 77.07% |
| CYP inhibitory promiscuity | + | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8741 | 87.41% |
| Carcinogenicity (trinary) | Non-required | 0.4895 | 48.95% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8401 | 84.01% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9839 | 98.39% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8767 | 87.67% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8537 | 85.37% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7536 | 75.36% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.9305 | 93.05% |
| Androgen receptor binding | - | 0.5561 | 55.61% |
| Thyroid receptor binding | + | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | + | 0.7093 | 70.93% |
| Aromatase binding | + | 0.9148 | 91.48% |
| PPAR gamma | + | 0.7249 | 72.49% |
| Honey bee toxicity | - | 0.8454 | 84.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8913 | 89.13% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.10% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.38% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.60% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.73% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.35% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.13% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.03% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.02% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.38% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.69% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.62% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.59% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.18% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.86% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.06% | 81.11% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.74% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.07% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.28% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.70% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53493723 |
| LOTUS | LTS0184792 |
| wikiData | Q27137581 |