4'-Hydroxy-3,5,6,7-tetramethoxyflavone
| Internal ID | e16a68ff-dd36-425a-995a-5e63386d3a30 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(4-hydroxyphenyl)-3,5,6,7-tetramethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)OC)OC |
| InChI | InChI=1S/C19H18O7/c1-22-13-9-12-14(18(24-3)17(13)23-2)15(21)19(25-4)16(26-12)10-5-7-11(20)8-6-10/h5-9,20H,1-4H3 |
| InChI Key | PYIYGRLUCBIXOU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 4'-hydroxy-3,5,6,7-tetramethoxyflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7751 | 77.51% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6076 | 60.76% |
| P-glycoprotein inhibitior | + | 0.8387 | 83.87% |
| P-glycoprotein substrate | - | 0.7242 | 72.42% |
| CYP3A4 substrate | + | 0.5336 | 53.36% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | - | 0.5748 | 57.48% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | + | 0.5778 | 57.78% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.8530 | 85.30% |
| CYP2C8 inhibition | + | 0.8959 | 89.59% |
| CYP inhibitory promiscuity | + | 0.6103 | 61.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.5744 | 57.44% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5803 | 58.03% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.5053 | 50.53% |
| skin sensitisation | - | 0.9504 | 95.04% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6683 | 66.83% |
| Acute Oral Toxicity (c) | II | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.8429 | 84.29% |
| Androgen receptor binding | + | 0.8883 | 88.83% |
| Thyroid receptor binding | + | 0.6562 | 65.62% |
| Glucocorticoid receptor binding | + | 0.8223 | 82.23% |
| Aromatase binding | + | 0.5751 | 57.51% |
| PPAR gamma | + | 0.8522 | 85.22% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 | 96.71% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.88% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.91% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.15% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.20% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.87% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13983731 |
| NPASS | NPC58156 |
| LOTUS | LTS0198522 |
| wikiData | Q105216611 |