7,8,3',4',5'-Pentamethoxyisoflavone
| Internal ID | 78fb1780-c2c1-4640-8c39-90591a90a972 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 7,8-dimethoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O7/c1-22-14-7-6-12-17(21)13(10-27-18(12)20(14)26-5)11-8-15(23-2)19(25-4)16(9-11)24-3/h6-10H,1-5H3 |
| InChI Key | AFYSMUXXADHNOD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| SCHEMBL571684 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8487 | 84.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9690 | 96.90% |
| OATP1B3 inhibitior | + | 0.9919 | 99.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6003 | 60.03% |
| P-glycoprotein inhibitior | + | 0.8584 | 85.84% |
| P-glycoprotein substrate | - | 0.9219 | 92.19% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| 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 | + | 0.6384 | 63.84% |
| 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 | - | 0.5883 | 58.83% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3853 | 38.53% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9439 | 94.39% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4810 | 48.10% |
| Acute Oral Toxicity (c) | II | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.8870 | 88.70% |
| Androgen receptor binding | + | 0.7657 | 76.57% |
| Thyroid receptor binding | + | 0.6714 | 67.14% |
| Glucocorticoid receptor binding | + | 0.7391 | 73.91% |
| Aromatase binding | - | 0.5128 | 51.28% |
| PPAR gamma | + | 0.6030 | 60.30% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 99.37% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.09% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.08% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.43% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.79% | 93.31% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.39% | 92.38% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.51% | 90.20% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 83.17% | 85.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.10% | 94.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.64% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11595871 |
| LOTUS | LTS0241171 |
| wikiData | Q104911642 |