7-Ethyl-8-hydroxy-6-methoxy-2,3-dimethylchromone
| Internal ID | 1a39b89b-f212-42b1-8342-af4277ba2b1c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-ethyl-8-hydroxy-6-methoxy-2,3-dimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O4/c1-5-9-11(17-4)6-10-12(15)7(2)8(3)18-14(10)13(9)16/h6,16H,5H2,1-4H3 |
| InChI Key | QMQUDOVXPCNKHJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 7-ethyl-8-hydroxy-6-methoxy-2,3-dimethylchromone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.6929 | 69.29% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8304 | 83.04% |
| P-glycoprotein inhibitior | - | 0.8300 | 83.00% |
| P-glycoprotein substrate | - | 0.7835 | 78.35% |
| CYP3A4 substrate | - | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.6302 | 63.02% |
| CYP2D6 substrate | - | 0.7913 | 79.13% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.7125 | 71.25% |
| CYP2C19 inhibition | + | 0.6023 | 60.23% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | + | 0.8356 | 83.56% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5718 | 57.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6423 | 64.23% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | + | 0.7775 | 77.75% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5271 | 52.71% |
| Micronuclear | + | 0.6718 | 67.18% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8506 | 85.06% |
| Acute Oral Toxicity (c) | III | 0.4766 | 47.66% |
| Estrogen receptor binding | + | 0.6187 | 61.87% |
| Androgen receptor binding | - | 0.5067 | 50.67% |
| Thyroid receptor binding | - | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | + | 0.6649 | 66.49% |
| Aromatase binding | + | 0.5392 | 53.92% |
| PPAR gamma | + | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9090 | 90.90% |
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 | 97.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.58% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.76% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.71% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.81% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.36% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.73% | 92.62% |
| CHEMBL3194 | P02766 | Transthyretin | 81.28% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.99% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721059 |
| LOTUS | LTS0219013 |
| wikiData | Q104195974 |