6-Hydroxy-3,3',4',5,7,8-hexamethoxyflavone
| Internal ID | be20aae5-2ae8-499f-bdc3-38973e9d8b0c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-6-hydroxy-3,5,7,8-tetramethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(26-3)15(23)20(28-5)21(29-6)18(13)30-16/h7-9,23H,1-6H3 |
| InChI Key | VCOWIXWIOZUOJS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O9 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 167416-97-9 |
| 2-(3,4-dimethoxyphenyl)-6-hydroxy-3,5,7,8-tetramethoxychromen-4-one |
| orb1991196 |
| DTXSID801141526 |
| AKOS040735604 |
| T125628 |
| 2-(3,4-Dimethoxyphenyl)-6-hydroxy-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7413 | 74.13% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6312 | 63.12% |
| P-glycoprotein inhibitior | + | 0.8343 | 83.43% |
| P-glycoprotein substrate | - | 0.8019 | 80.19% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| 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 | + | 0.7823 | 78.23% |
| CYP inhibitory promiscuity | + | 0.6103 | 61.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.5676 | 56.76% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5799 | 57.99% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.9504 | 95.04% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6713 | 67.13% |
| Acute Oral Toxicity (c) | II | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.8558 | 85.58% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.6472 | 64.72% |
| Glucocorticoid receptor binding | + | 0.7210 | 72.10% |
| Aromatase binding | + | 0.7229 | 72.29% |
| PPAR gamma | + | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.8957 | 89.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| 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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.14% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.17% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.83% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.81% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.06% | 94.73% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.85% | 85.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.80% | 90.20% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.41% | 98.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.00% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131753119 |
| LOTUS | LTS0210770 |
| wikiData | Q105283864 |