5,3'-Dihydroxy-6,7,8,2'-tetramethoxyisoflavone
| Internal ID | 1bc6b629-521d-4b57-a863-2c65e3aa968e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 5-hydroxy-3-(3-hydroxy-2-methoxyphenyl)-6,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O8/c1-23-15-9(6-5-7-11(15)20)10-8-27-16-12(13(10)21)14(22)17(24-2)19(26-4)18(16)25-3/h5-8,20,22H,1-4H3 |
| InChI Key | VEFTVFGQXJPQTG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| LMPK12050442 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | + | 0.7501 | 75.01% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5886 | 58.86% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | - | 0.9061 | 90.61% |
| CYP3A4 substrate | + | 0.5281 | 52.81% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| 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 | - | 0.6076 | 60.76% |
| 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 | + | 0.7117 | 71.17% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7041 | 70.41% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4709 | 47.09% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.8747 | 87.47% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | + | 0.7943 | 79.43% |
| Glucocorticoid receptor binding | + | 0.8582 | 85.82% |
| Aromatase binding | + | 0.6826 | 68.26% |
| PPAR gamma | + | 0.7238 | 72.38% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 97.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.00% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.33% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.16% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.00% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.15% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14630601 |
| LOTUS | LTS0031566 |
| wikiData | Q105284562 |