6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
| Internal ID | 11f5c6a7-6439-44f1-99e5-289a967cf527 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,10-12H,6,9H2,1-3H3 |
| InChI Key | WYSWREVQEJRZIQ-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone |
| DMPEC |
| DTXSID10151830 |
| RefChem:103846 |
| DTXCID7074321 |
| 4H-1-Benzopyran-4-one,6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]- |
| 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| NF-|EB-IN-13 |
| 6,7-Dimethoxy-2-(4-methoxyphenethyl)-4H-chromen-4-one |
| 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-4H-chromen-4-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.7670 | 76.70% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7579 | 75.79% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8950 | 89.50% |
| P-glycoprotein inhibitior | + | 0.9090 | 90.90% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5340 | 53.40% |
| CYP2C9 substrate | - | 0.6324 | 63.24% |
| CYP2D6 substrate | - | 0.7573 | 75.73% |
| CYP3A4 inhibition | - | 0.7009 | 70.09% |
| CYP2C9 inhibition | - | 0.8635 | 86.35% |
| CYP2C19 inhibition | + | 0.5887 | 58.87% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | + | 0.9321 | 93.21% |
| CYP2C8 inhibition | + | 0.5124 | 51.24% |
| CYP inhibitory promiscuity | + | 0.6611 | 66.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9633 | 96.33% |
| Eye irritation | - | 0.8012 | 80.12% |
| Skin irritation | - | 0.8159 | 81.59% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8160 | 81.60% |
| Micronuclear | - | 0.5582 | 55.82% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8663 | 86.63% |
| Acute Oral Toxicity (c) | III | 0.5074 | 50.74% |
| Estrogen receptor binding | + | 0.9254 | 92.54% |
| Androgen receptor binding | + | 0.8682 | 86.82% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.7126 | 71.26% |
| PPAR gamma | + | 0.7803 | 78.03% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7004 | 70.04% |
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 | 96.45% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.30% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.57% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.85% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.68% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.23% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.21% | 93.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.74% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.71% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.04% | 87.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.73% | 90.00% |
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