5-(5,7-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-prop-1-enyl-1H-pyridin-4-one
| Internal ID | 25bbf17f-9fe4-4cb6-a91d-17ecdd208bdb |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 5-(5,7-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-prop-1-enyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17NO5/c1-4-5-10-6-14(20)13(9-19-10)17-16-12(18(21)24-17)7-11(22-2)8-15(16)23-3/h4-9,17H,1-3H3,(H,19,20) |
| InChI Key | VHRYRCYSKWAFFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17NO5 |
| Molecular Weight | 327.30 g/mol |
| Exact Mass | 327.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 73.90 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7772 | 77.72% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6574 | 65.74% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4499 | 44.99% |
| P-glycoprotein inhibitior | + | 0.6016 | 60.16% |
| P-glycoprotein substrate | - | 0.7128 | 71.28% |
| CYP3A4 substrate | + | 0.6153 | 61.53% |
| CYP2C9 substrate | + | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | + | 0.8043 | 80.43% |
| CYP2C9 inhibition | - | 0.5412 | 54.12% |
| CYP2C19 inhibition | + | 0.5533 | 55.33% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | + | 0.7170 | 71.70% |
| CYP2C8 inhibition | + | 0.5190 | 51.90% |
| CYP inhibitory promiscuity | + | 0.8270 | 82.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.6334 | 63.34% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.8683 | 86.83% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4303 | 43.03% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8978 | 89.78% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.5173 | 51.73% |
| Estrogen receptor binding | + | 0.7382 | 73.82% |
| Androgen receptor binding | + | 0.6141 | 61.41% |
| Thyroid receptor binding | + | 0.6636 | 66.36% |
| Glucocorticoid receptor binding | + | 0.7648 | 76.48% |
| Aromatase binding | - | 0.6674 | 66.74% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7707 | 77.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.87% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.95% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.15% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.29% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.71% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.61% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.45% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.26% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.56% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
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 | 162938938 |
| LOTUS | LTS0271061 |
| wikiData | Q105286590 |