5,6-Dimethoxyflavone
| Internal ID | ea05b19d-5514-4288-a682-642c8483f8fc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | 5,6-dimethoxy-2-phenylchromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3)OC |
| InChI | InChI=1S/C17H14O4/c1-19-14-9-8-13-16(17(14)20-2)12(18)10-15(21-13)11-6-4-3-5-7-11/h3-10H,1-2H3 |
| InChI Key | GHLJEZSMMHWXTR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O4 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 5,6-Dimethoxyflavon |
| CHEBI:174687 |
| DTXSID001256408 |
| LMPK12110102 |
| 5,6-dimethoxy-2-phenylchromen-4-one |
| 5,6-Dimethoxy-2-phenyl-4H-1-benzopyran-4-one |
| 33554-48-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7084 | 70.84% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9941 | 99.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4895 | 48.95% |
| P-glycoprotein inhibitior | + | 0.9484 | 94.84% |
| P-glycoprotein substrate | - | 0.8847 | 88.47% |
| CYP3A4 substrate | - | 0.5596 | 55.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | + | 0.7725 | 77.25% |
| CYP2C9 inhibition | + | 0.7254 | 72.54% |
| CYP2C19 inhibition | + | 0.9410 | 94.10% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.9711 | 97.11% |
| CYP2C8 inhibition | + | 0.5809 | 58.09% |
| CYP inhibitory promiscuity | + | 0.8566 | 85.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | + | 0.5423 | 54.23% |
| Skin irritation | - | 0.6684 | 66.84% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7159 | 71.59% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9303 | 93.03% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6884 | 68.84% |
| Acute Oral Toxicity (c) | II | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.9415 | 94.15% |
| Androgen receptor binding | + | 0.9460 | 94.60% |
| Thyroid receptor binding | + | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | + | 0.7992 | 79.92% |
| Aromatase binding | + | 0.8140 | 81.40% |
| PPAR gamma | + | 0.6900 | 69.00% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6426 | 64.26% |
| Fish aquatic toxicity | + | 0.9143 | 91.43% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.41% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.31% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.14% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.02% | 90.20% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.69% | 94.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.65% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.76% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.78% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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