methyl 3,5-dimethoxy-2-(4-oxo-6-prop-1-enyl-1H-pyridine-3-carbonyl)benzoate
| Internal ID | 99fb38a3-6e31-4117-9dee-6c232f438d45 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | methyl 3,5-dimethoxy-2-(4-oxo-6-prop-1-enyl-1H-pyridine-3-carbonyl)benzoate |
| SMILES (Canonical) | CC=CC1=CC(=O)C(=CN1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC |
| SMILES (Isomeric) | CC=CC1=CC(=O)C(=CN1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC |
| InChI | InChI=1S/C19H19NO6/c1-5-6-11-7-15(21)14(10-20-11)18(22)17-13(19(23)26-4)8-12(24-2)9-16(17)25-3/h5-10H,1-4H3,(H,20,21) |
| InChI Key | VPAOKPNCSUMTKK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19NO6 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8316 | 83.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7007 | 70.07% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7704 | 77.04% |
| P-glycoprotein inhibitior | + | 0.7932 | 79.32% |
| P-glycoprotein substrate | - | 0.6659 | 66.59% |
| CYP3A4 substrate | + | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 0.7835 | 78.35% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | + | 0.5125 | 51.25% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.7711 | 77.11% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.5418 | 54.18% |
| CYP2C8 inhibition | + | 0.5942 | 59.42% |
| CYP inhibitory promiscuity | + | 0.6027 | 60.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8826 | 88.26% |
| Carcinogenicity (trinary) | Non-required | 0.4418 | 44.18% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8045 | 80.45% |
| Skin irritation | - | 0.8880 | 88.80% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.6078 | 60.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6758 | 67.58% |
| Micronuclear | + | 0.6933 | 69.33% |
| Hepatotoxicity | + | 0.5742 | 57.42% |
| skin sensitisation | - | 0.9612 | 96.12% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5312 | 53.12% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.5651 | 56.51% |
| Thyroid receptor binding | + | 0.6341 | 63.41% |
| Glucocorticoid receptor binding | + | 0.7981 | 79.81% |
| Aromatase binding | - | 0.5972 | 59.72% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.8645 | 86.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9094 | 90.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.75% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.08% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.06% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.73% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.19% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.98% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.08% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.33% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.84% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.85% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.66% | 93.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.76% | 93.99% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.43% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162938568 |
| LOTUS | LTS0215685 |
| wikiData | Q105290602 |