5,3',4'-Trihydroxy-7-methoxy-6-methylflavone
| Internal ID | dd8d6d16-d709-46de-8c7f-bb8c4950ba4c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC |
| InChI | InChI=1S/C17H14O6/c1-8-13(22-2)7-15-16(17(8)21)12(20)6-14(23-15)9-3-4-10(18)11(19)5-9/h3-7,18-19,21H,1-2H3 |
| InChI Key | IEWYZZQKRHHVND-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| RefChem:100967 |
| 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methylchromen-4-one |
| 630426-79-8 |
| LMPK12111041 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | + | 0.7253 | 72.53% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | + | 0.5666 | 56.66% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9910 | 99.10% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7499 | 74.99% |
| P-glycoprotein inhibitior | - | 0.6776 | 67.76% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | + | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 0.6600 | 66.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.6426 | 64.26% |
| CYP2C9 inhibition | - | 0.6061 | 60.61% |
| CYP2C19 inhibition | + | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | + | 0.8621 | 86.21% |
| CYP2C8 inhibition | + | 0.8011 | 80.11% |
| CYP inhibitory promiscuity | + | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.6791 | 67.91% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5064 | 50.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7559 | 75.59% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9180 | 91.80% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8640 | 86.40% |
| Androgen receptor binding | + | 0.8830 | 88.30% |
| Thyroid receptor binding | + | 0.6896 | 68.96% |
| Glucocorticoid receptor binding | + | 0.8747 | 87.47% |
| Aromatase binding | + | 0.6888 | 68.88% |
| PPAR gamma | + | 0.8708 | 87.08% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9062 | 90.62% |
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 | 97.92% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.77% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.09% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.41% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.11% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.70% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.26% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.33% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.24% | 98.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.16% | 94.45% |
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