8-Methoxycoumestrol
| Internal ID | d62b40d4-dfcd-4195-a951-950d9ec2f317 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Coumestans |
| IUPAC Name | 3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3 |
| InChI Key | MQORJFLPGOCLDS-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C16H10O6 |
| Molecular Weight | 298.25 g/mol |
| Exact Mass | 298.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 89.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 13360-66-2 |
| 8-Methoxycoumestrol |
| 3,9-Dihydroxy-8-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one |
| 3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| 7,12-Dihydroxy-11-methoxycoumestan |
| 3,8-Dihydroxy-9-methoxycoumestan |
| 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-8-methoxy- |
| 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-5-methoxy-, delta-lactone |
| 3'-Methoxycoumestrol (obsol.) |
| SCHEMBL5918258 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | + | 0.6436 | 64.36% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 0.5804 | 58.04% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7622 | 76.22% |
| P-glycoprotein inhibitior | - | 0.5695 | 56.95% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.5451 | 54.51% |
| CYP2C9 inhibition | + | 0.5352 | 53.52% |
| CYP2C19 inhibition | + | 0.8224 | 82.24% |
| CYP2D6 inhibition | - | 0.5182 | 51.82% |
| CYP1A2 inhibition | + | 0.8588 | 85.88% |
| CYP2C8 inhibition | + | 0.5677 | 56.77% |
| CYP inhibitory promiscuity | + | 0.6502 | 65.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.3591 | 35.91% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | + | 0.6292 | 62.92% |
| Skin irritation | - | 0.6273 | 62.73% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8594 | 85.94% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6803 | 68.03% |
| skin sensitisation | - | 0.8595 | 85.95% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7355 | 73.55% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | + | 0.8663 | 86.63% |
| Androgen receptor binding | + | 0.8678 | 86.78% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.9053 | 90.53% |
| Aromatase binding | + | 0.8478 | 84.78% |
| PPAR gamma | + | 0.8972 | 89.72% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9075 | 90.75% |
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 | 98.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.00% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.48% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.65% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.07% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.26% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.16% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44151023 |
| LOTUS | LTS0224357 |
| wikiData | Q82902954 |