7-Hydroxy-3,3',4',5,6,8-hexamethoxyflavone
| Internal ID | 54f0444f-2a5d-4881-be16-347e15e45675 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6,8-tetramethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)O)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)O)OC)OC)OC |
| 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)20(28-5)15(23)21(29-6)18(13)30-16/h7-9,23H,1-6H3 |
| InChI Key | LIHVLVGTXLTMAQ-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| 7-Hydroxy-3,5,6,8,3',4'-hexamethoxyflavone |
| 2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-1-benzopyran-4-one |
| SCHEMBL1764666 |
| CHEBI:191566 |
| DTXSID401141986 |
| LMPK12113354 |
| 185678-89-1 |
| 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6,8-tetramethoxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.8160 | 81.60% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6779 | 67.79% |
| P-glycoprotein inhibitior | + | 0.8889 | 88.89% |
| P-glycoprotein substrate | - | 0.8049 | 80.49% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| 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 | + | 0.7964 | 79.64% |
| CYP inhibitory promiscuity | + | 0.6103 | 61.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.5860 | 58.60% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4734 | 47.34% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | + | 0.5586 | 55.86% |
| skin sensitisation | - | 0.9504 | 95.04% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7468 | 74.68% |
| Acute Oral Toxicity (c) | II | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.8786 | 87.86% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.7101 | 71.01% |
| Glucocorticoid receptor binding | + | 0.7858 | 78.58% |
| Aromatase binding | + | 0.7474 | 74.74% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| 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 | 96.23% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.65% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.93% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.67% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 86.75% | 98.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.96% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9844898 |
| LOTUS | LTS0229899 |
| wikiData | Q105152181 |