5,4'-Dihydroxy-7,8-dimethoxyisoflavone
| Internal ID | bee3df5a-c9f3-4827-8d7e-a476b56b20c8 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C(=C1)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C(=C1)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC |
| InChI | InChI=1S/C17H14O6/c1-21-13-7-12(19)14-15(20)11(8-23-17(14)16(13)22-2)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 |
| InChI Key | UZGCHIXIITWJAI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | + | 0.8811 | 88.11% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8156 | 81.56% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6096 | 60.96% |
| P-glycoprotein inhibitior | - | 0.4334 | 43.34% |
| P-glycoprotein substrate | - | 0.9272 | 92.72% |
| CYP3A4 substrate | + | 0.5516 | 55.16% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.5571 | 55.71% |
| CYP2C9 inhibition | + | 0.7766 | 77.66% |
| CYP2C19 inhibition | + | 0.8962 | 89.62% |
| CYP2D6 inhibition | - | 0.7334 | 73.34% |
| CYP1A2 inhibition | + | 0.8679 | 86.79% |
| CYP2C8 inhibition | + | 0.7881 | 78.81% |
| CYP inhibitory promiscuity | + | 0.7750 | 77.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.8186 | 81.86% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7268 | 72.68% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9410 | 94.10% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5324 | 53.24% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.8794 | 87.94% |
| Thyroid receptor binding | + | 0.7857 | 78.57% |
| Glucocorticoid receptor binding | + | 0.7451 | 74.51% |
| Aromatase binding | + | 0.6396 | 63.96% |
| PPAR gamma | + | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.8768 | 87.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.8898 | 88.98% |
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 | 96.65% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.73% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.44% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.78% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.68% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 89.40% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.05% | 95.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.75% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.70% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.81% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.74% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.51% | 96.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.27% | 95.53% |
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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| There are no matching plants. |
| PubChem | 123261807 |
| LOTUS | LTS0220418 |
| wikiData | Q105282177 |