3,5,6-Trihydroxy-7,4'-dimethoxyflavone
| Internal ID | 43137ddf-8a37-42f0-b891-76e991bef77e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O |
| InChI | InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3 |
| InChI Key | JLFOFYBNCNKHOL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 3,5,6-Trihydroxy-7,4'-dimethoxyflavone |
| 3,5,6-Trihydroxy-4',7'-dimethoxyflavone |
| 99499-82-8 |
| 3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| 4H-1-Benzopyran-4-one, 3,5,6-trihydroxy-2-(4-methoxyphenyl)- |
| DTXSID80244086 |
| LMPK12112872 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | - | 0.6218 | 62.18% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | - | 0.5585 | 55.85% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9910 | 99.10% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | + | 0.6250 | 62.50% |
| P-glycoprotein substrate | - | 0.7233 | 72.33% |
| CYP3A4 substrate | + | 0.5652 | 56.52% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| 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 | + | 0.8603 | 86.03% |
| CYP inhibitory promiscuity | + | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.5968 | 59.68% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7662 | 76.62% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8539 | 85.39% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8839 | 88.39% |
| Androgen receptor binding | + | 0.8521 | 85.21% |
| Thyroid receptor binding | + | 0.6803 | 68.03% |
| Glucocorticoid receptor binding | + | 0.8800 | 88.00% |
| Aromatase binding | + | 0.8064 | 80.64% |
| PPAR gamma | + | 0.9024 | 90.24% |
| Honey bee toxicity | - | 0.8655 | 86.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| 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 | 97.82% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.52% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.60% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.98% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.14% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.11% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.39% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.58% | 92.62% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 81.22% | 90.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 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 | 5322058 |
| NPASS | NPC7180 |
| LOTUS | LTS0133279 |
| wikiData | Q83128367 |