5,7-Dihydroxy-3,6,3',4'-tetramethoxyflavone
| Internal ID | 7cf08964-eb62-4204-9771-3f8213b94220 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC |
| InChI | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-13(27-17)8-10(20)18(25-3)15(14)21/h5-8,20-21H,1-4H3 |
| InChI Key | SDTFURCSGWUESP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 5,7-Dihydroxy-3,6,3',4'-tetramethoxyflavone |
| Quercetagetin 3,6,3',4'-tetramethyl ether |
| CHEMBL3407748 |
| SDTFURCSGWUESP-UHFFFAOYSA-N |
| LMPK12113011 |
| Quercetagetin-3,6,3',4'-tetramethyl ether |
| 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one |
| 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one # |
| 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one |
| 35688-42-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | + | 0.7284 | 72.84% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6710 | 67.10% |
| P-glycoprotein inhibitior | + | 0.8049 | 80.49% |
| P-glycoprotein substrate | - | 0.8285 | 82.85% |
| CYP3A4 substrate | + | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | + | 0.6154 | 61.54% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | + | 0.5640 | 56.40% |
| CYP2D6 inhibition | - | 0.7310 | 73.10% |
| CYP1A2 inhibition | + | 0.8610 | 86.10% |
| CYP2C8 inhibition | + | 0.8471 | 84.71% |
| CYP inhibitory promiscuity | + | 0.8068 | 80.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.5500 | 55.00% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4841 | 48.41% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8439 | 84.39% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.9359 | 93.59% |
| Androgen receptor binding | + | 0.7821 | 78.21% |
| Thyroid receptor binding | + | 0.6994 | 69.94% |
| Glucocorticoid receptor binding | + | 0.8189 | 81.89% |
| Aromatase binding | + | 0.6939 | 69.39% |
| PPAR gamma | + | 0.8444 | 84.44% |
| Honey bee toxicity | - | 0.8715 | 87.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 | 96.80% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.14% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.84% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.48% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.21% | 98.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.72% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.56% | 90.20% |
| CHEMBL3194 | P02766 | Transthyretin | 84.03% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.13% | 96.09% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.53% | 85.00% |
| CHEMBL5903 | Q04771 | Activin receptor type-1 | 80.35% | 89.93% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.29% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5379563 |
| NPASS | NPC115798 |
| ChEMBL | CHEMBL3407748 |
| LOTUS | LTS0123079 |
| wikiData | Q105250826 |