5,6,8-Trimethoxy-3-methyl-isocoumarin
| Internal ID | 9b6e1b11-3b6d-4542-ba56-6d9c00716552 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 5,6,8-trimethoxy-3-methylisochromen-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=CC(=C2OC)OC)OC)C(=O)O1 |
| SMILES (Isomeric) | CC1=CC2=C(C(=CC(=C2OC)OC)OC)C(=O)O1 |
| InChI | InChI=1S/C13H14O5/c1-7-5-8-11(13(14)18-7)9(15-2)6-10(16-3)12(8)17-4/h5-6H,1-4H3 |
| InChI Key | KCQXEYIIFKXOBG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.8196 | 81.96% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5544 | 55.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9871 | 98.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7607 | 76.07% |
| P-glycoprotein inhibitior | - | 0.7733 | 77.33% |
| P-glycoprotein substrate | - | 0.9251 | 92.51% |
| CYP3A4 substrate | - | 0.5334 | 53.34% |
| CYP2C9 substrate | - | 0.6417 | 64.17% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.7454 | 74.54% |
| CYP2C9 inhibition | - | 0.9737 | 97.37% |
| CYP2C19 inhibition | - | 0.7451 | 74.51% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | + | 0.9739 | 97.39% |
| CYP2C8 inhibition | - | 0.8153 | 81.53% |
| CYP inhibitory promiscuity | + | 0.5630 | 56.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9453 | 94.53% |
| Eye irritation | + | 0.8959 | 89.59% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9882 | 98.82% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4356 | 43.56% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9398 | 93.98% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7685 | 76.85% |
| Acute Oral Toxicity (c) | II | 0.7769 | 77.69% |
| Estrogen receptor binding | - | 0.4837 | 48.37% |
| Androgen receptor binding | - | 0.5111 | 51.11% |
| Thyroid receptor binding | - | 0.6319 | 63.19% |
| Glucocorticoid receptor binding | - | 0.5967 | 59.67% |
| Aromatase binding | + | 0.7252 | 72.52% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9412 | 94.12% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.92% | 96.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.83% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.62% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129882735 |
| LOTUS | LTS0053683 |
| wikiData | Q105138895 |