2-(2,5-Dimethoxyphenyl)-5,6,8-trimethoxychromen-4-one
| Internal ID | ff232249-e97f-475b-8050-0ba3fc366d18 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(2,5-dimethoxyphenyl)-5,6,8-trimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O7/c1-22-11-6-7-14(23-2)12(8-11)15-9-13(21)18-19(26-5)16(24-3)10-17(25-4)20(18)27-15/h6-10H,1-5H3 |
| InChI Key | CQPMEFLLFKGIJL-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| 5,6,8,3',6'-pentamethoxy flavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8734 | 87.34% |
| 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 | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9919 | 99.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein inhibitior | + | 0.9629 | 96.29% |
| P-glycoprotein substrate | - | 0.8105 | 81.05% |
| CYP3A4 substrate | + | 0.5464 | 54.64% |
| 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 | + | 0.5102 | 51.02% |
| 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 | + | 0.5794 | 57.94% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.5064 | 50.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6773 | 67.73% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9439 | 94.39% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | II | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.9174 | 91.74% |
| Androgen receptor binding | + | 0.8056 | 80.56% |
| Thyroid receptor binding | + | 0.7427 | 74.27% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.6615 | 66.15% |
| PPAR gamma | + | 0.7112 | 71.12% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.71% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.01% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.51% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.93% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.82% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.17% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.04% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25022469 |
| NPASS | NPC124467 |
| ChEMBL | CHEMBL498139 |