3,5,6,7-Tetrahydroxy-4'-methoxyflavone
| Internal ID | 10c17f38-00ca-41d0-adee-e1b4f4c88133 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 3,5,6,7-tetrahydroxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O7/c1-22-8-4-2-7(3-5-8)16-15(21)14(20)11-10(23-16)6-9(17)12(18)13(11)19/h2-6,17-19,21H,1H3 |
| InChI Key | CAFWNRISMBVFFM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| tetrahydroxy-4'-methoxyflavone |
| SCHEMBL9665640 |
| LMPK12112866 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9095 | 90.95% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6297 | 62.97% |
| OATP2B1 inhibitior | - | 0.5379 | 53.79% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9904 | 99.04% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7830 | 78.30% |
| P-glycoprotein inhibitior | - | 0.8320 | 83.20% |
| P-glycoprotein substrate | - | 0.8880 | 88.80% |
| CYP3A4 substrate | + | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6330 | 63.30% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.8687 | 86.87% |
| CYP1A2 inhibition | + | 0.9091 | 90.91% |
| CYP2C8 inhibition | + | 0.8318 | 83.18% |
| CYP inhibitory promiscuity | + | 0.7089 | 70.89% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | + | 0.6923 | 69.23% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7566 | 75.66% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9054 | 90.54% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8750 | 87.50% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.9411 | 94.11% |
| Androgen receptor binding | + | 0.9010 | 90.10% |
| Thyroid receptor binding | + | 0.7510 | 75.10% |
| Glucocorticoid receptor binding | + | 0.9191 | 91.91% |
| Aromatase binding | + | 0.8435 | 84.35% |
| PPAR gamma | + | 0.9064 | 90.64% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8562 | 85.62% |
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 | 99.13% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.94% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.25% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.90% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.07% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.55% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.29% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.79% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.05% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.43% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.81% | 95.64% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.53% | 93.31% |
| CHEMBL3194 | P02766 | Transthyretin | 80.03% | 90.71% |
| PubChem | 21633676 |
| LOTUS | LTS0077702 |
| wikiData | Q104951224 |