7,2',3',4'-Tetramethoxyflavone
| Internal ID | 9935a859-f397-49d6-a7b4-1700b697ccb5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 7-methoxy-2-(2,3,4-trimethoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)OC)OC)OC |
| InChI | InChI=1S/C19H18O6/c1-21-11-5-6-12-14(20)10-17(25-16(12)9-11)13-7-8-15(22-2)19(24-4)18(13)23-3/h5-10H,1-4H3 |
| InChI Key | ZKOORGFFMZYXJI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL76544 |
| NSC-649087 |
| NCI60_017104 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.9277 | 92.77% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9919 | 99.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5625 | 56.25% |
| P-glycoprotein inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | + | 0.6138 | 61.38% |
| CYP2C9 inhibition | - | 0.7985 | 79.85% |
| CYP2C19 inhibition | + | 0.7445 | 74.45% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | + | 0.9694 | 96.94% |
| CYP2C8 inhibition | + | 0.5321 | 53.21% |
| CYP inhibitory promiscuity | + | 0.8123 | 81.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5636 | 56.36% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | + | 0.5820 | 58.20% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3917 | 39.17% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.6185 | 61.85% |
| skin sensitisation | - | 0.9439 | 94.39% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | II | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.9328 | 93.28% |
| Androgen receptor binding | + | 0.8992 | 89.92% |
| Thyroid receptor binding | + | 0.7388 | 73.88% |
| Glucocorticoid receptor binding | + | 0.8643 | 86.43% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9192 | 91.92% |
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 | 95.89% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 95.64% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.95% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.68% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.31% | 96.67% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.91% | 95.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.66% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.27% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 373144 |
| LOTUS | LTS0039948 |
| wikiData | Q105378599 |