5-Hydroxy-2-(4-hydroxyphenyl)-3,7,8-trimethoxy-6-methyl-4H-1-benzopyran-4-one
| Internal ID | f6523ef0-e6a3-4bc8-bee1-cdd3aeb34de4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-3,7,8-trimethoxy-6-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-9-13(21)12-14(22)18(24-3)16(10-5-7-11(20)8-6-10)26-17(12)19(25-4)15(9)23-2/h5-8,20-21H,1-4H3 |
| InChI Key | QDTWCMYTGUKQLY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| LMPK12113148 |
| 5,4'-dihydroxy-3,7,8-trimethoxy-6-c-methylflavone |
| 5,4'-dihydroxy-3,7,8- trimethoxy-6-C-methylflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | + | 0.7317 | 73.17% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5110 | 51.10% |
| P-glycoprotein inhibitior | + | 0.6453 | 64.53% |
| P-glycoprotein substrate | - | 0.8465 | 84.65% |
| CYP3A4 substrate | + | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.7237 | 72.37% |
| CYP2C9 inhibition | - | 0.6863 | 68.63% |
| CYP2C19 inhibition | + | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | + | 0.8642 | 86.42% |
| CYP2C8 inhibition | + | 0.7411 | 74.11% |
| CYP inhibitory promiscuity | + | 0.7231 | 72.31% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | + | 0.7138 | 71.38% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6200 | 62.00% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4606 | 46.06% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.7715 | 77.15% |
| Androgen receptor binding | + | 0.7881 | 78.81% |
| Thyroid receptor binding | + | 0.6358 | 63.58% |
| Glucocorticoid receptor binding | + | 0.8513 | 85.13% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8969 | 89.69% |
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 | 96.11% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.69% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.03% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.35% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.10% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.11% | 98.35% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.48% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259964 |
| LOTUS | LTS0203340 |
| wikiData | Q104195707 |