6,8-Dihydroxy-3,7-dimethylisocoumarin
| Internal ID | fc10abac-673a-47cf-b00a-ef29e2c31aab |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6,8-dihydroxy-3,7-dimethylisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O4/c1-5-3-7-4-8(12)6(2)10(13)9(7)11(14)15-5/h3-4,12-13H,1-2H3 |
| InChI Key | VWQBFGBCLXWGQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 g/mol |
| Exact Mass | 206.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | + | 0.8385 | 83.85% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6804 | 68.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.8606 | 86.06% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8868 | 88.68% |
| P-glycoprotein inhibitior | - | 0.9199 | 91.99% |
| P-glycoprotein substrate | - | 0.9485 | 94.85% |
| CYP3A4 substrate | - | 0.6000 | 60.00% |
| CYP2C9 substrate | + | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6203 | 62.03% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | + | 0.6528 | 65.28% |
| CYP2C8 inhibition | - | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | - | 0.5791 | 57.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6948 | 69.48% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | + | 0.9633 | 96.33% |
| Skin irritation | - | 0.5261 | 52.61% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7626 | 76.26% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5473 | 54.73% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6632 | 66.32% |
| Acute Oral Toxicity (c) | III | 0.5050 | 50.50% |
| Estrogen receptor binding | + | 0.6056 | 60.56% |
| Androgen receptor binding | + | 0.6371 | 63.71% |
| Thyroid receptor binding | - | 0.6577 | 65.77% |
| Glucocorticoid receptor binding | + | 0.6017 | 60.17% |
| Aromatase binding | - | 0.5350 | 53.50% |
| PPAR gamma | + | 0.6179 | 61.79% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9550 | 95.50% |
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 | 95.91% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.36% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.98% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.17% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.17% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.69% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14037906 |
| LOTUS | LTS0108329 |
| wikiData | Q77381220 |