4',7-Dihydroxy-8-methylisoflavone
| Internal ID | ab28589a-69bc-44ea-8d26-d56d5d122778 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O4/c1-9-14(18)7-6-12-15(19)13(8-20-16(9)12)10-2-4-11(17)5-3-10/h2-8,17-18H,1H3 |
| InChI Key | WSWZVNSJDDRIHL-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H12O4 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL330038 |
| WSWZVNSJDDRIHL-UHFFFAOYSA-N |
| BDBM106777 |
| 4',7-dihydroxy-8-methylisoflavone |
| 7,4'-Dihydroxy-8-methyl-isoflavone (2a) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.9299 | 92.99% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | + | 0.5564 | 55.64% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9764 | 97.64% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6720 | 67.20% |
| P-glycoprotein inhibitior | - | 0.8977 | 89.77% |
| P-glycoprotein substrate | - | 0.9457 | 94.57% |
| CYP3A4 substrate | + | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.6201 | 62.01% |
| CYP2C9 inhibition | + | 0.9539 | 95.39% |
| CYP2C19 inhibition | + | 0.8661 | 86.61% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | + | 0.9563 | 95.63% |
| CYP2C8 inhibition | + | 0.5587 | 55.87% |
| CYP inhibitory promiscuity | + | 0.7183 | 71.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | + | 0.8109 | 81.09% |
| Skin irritation | + | 0.5424 | 54.24% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7908 | 79.08% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.9281 | 92.81% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6640 | 66.40% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | + | 0.9078 | 90.78% |
| Androgen receptor binding | + | 0.8532 | 85.32% |
| Thyroid receptor binding | + | 0.7548 | 75.48% |
| Glucocorticoid receptor binding | + | 0.8631 | 86.31% |
| Aromatase binding | + | 0.8775 | 87.75% |
| PPAR gamma | + | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.9479 | 94.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9411 | 94.11% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 99.01% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.62% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.49% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.26% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.37% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.11% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.15% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.00% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15126657 |
| LOTUS | LTS0163349 |
| wikiData | Q105312188 |