5,6-Dihydroxy-7,3',4'-Trimethoxyflavone
| Internal ID | 9050fbd9-af35-4c77-86e5-6ec5aeab8cb3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC |
| InChI | InChI=1S/C18H16O7/c1-22-11-5-4-9(6-13(11)23-2)12-7-10(19)16-14(25-12)8-15(24-3)17(20)18(16)21/h4-8,20-21H,1-3H3 |
| InChI Key | QIEMGQKOGFTYLN-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 6-Hydroxyluteolin 7,3',4'-trimethyl ether |
| SCHEMBL6243500 |
| CHEMBL4127607 |
| LMPK12111240 |
| 5,6-Dihydroxy-3',4',7-trimethoxyflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | + | 0.7559 | 75.59% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.9791 | 97.91% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5457 | 54.57% |
| P-glycoprotein inhibitior | + | 0.6648 | 66.48% |
| P-glycoprotein substrate | - | 0.6887 | 68.87% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.7900 | 79.00% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.7079 | 70.79% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | + | 0.8325 | 83.25% |
| CYP2C8 inhibition | + | 0.7923 | 79.23% |
| CYP inhibitory promiscuity | + | 0.5295 | 52.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | + | 0.5574 | 55.74% |
| Skin irritation | - | 0.7279 | 72.79% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7416 | 74.16% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8498 | 84.98% |
| Acute Oral Toxicity (c) | II | 0.4732 | 47.32% |
| Estrogen receptor binding | + | 0.9104 | 91.04% |
| Androgen receptor binding | + | 0.8483 | 84.83% |
| Thyroid receptor binding | + | 0.6995 | 69.95% |
| Glucocorticoid receptor binding | + | 0.8570 | 85.70% |
| Aromatase binding | + | 0.7714 | 77.14% |
| PPAR gamma | + | 0.8185 | 81.85% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9122 | 91.22% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.51% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.68% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.68% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.73% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.06% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.57% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.32% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.08% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.26% | 95.78% |
| CHEMBL3194 | P02766 | Transthyretin | 82.12% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.59% | 99.17% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.10% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 10020367 |
| NPASS | NPC283600 |
| LOTUS | LTS0129940 |
| wikiData | Q104195845 |