4-Acetyl-8-hydroxy-6-methoxy-5-methylisochromen-1-one
| Internal ID | 25b8dbdf-5cf4-45db-9baf-59083022f007 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 4-acetyl-8-hydroxy-6-methoxy-5-methylisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O5/c1-6-10(17-3)4-9(15)12-11(6)8(7(2)14)5-18-13(12)16/h4-5,15H,1-3H3 |
| InChI Key | HLBBMIWLZMWVKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H12O5 |
| Molecular Weight | 248.23 g/mol |
| Exact Mass | 248.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.5785 | 57.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6968 | 69.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9695 | 96.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8868 | 88.68% |
| P-glycoprotein inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein substrate | - | 0.9191 | 91.91% |
| CYP3A4 substrate | - | 0.5253 | 52.53% |
| CYP2C9 substrate | + | 0.6634 | 66.34% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.9098 | 90.98% |
| CYP2C9 inhibition | - | 0.9453 | 94.53% |
| CYP2C19 inhibition | - | 0.9806 | 98.06% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | + | 0.7822 | 78.22% |
| CYP2C8 inhibition | - | 0.6708 | 67.08% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | + | 0.9148 | 91.48% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.6164 | 61.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8097 | 80.97% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9685 | 96.85% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6082 | 60.82% |
| Acute Oral Toxicity (c) | II | 0.7357 | 73.57% |
| Estrogen receptor binding | - | 0.5525 | 55.25% |
| Androgen receptor binding | - | 0.5580 | 55.80% |
| Thyroid receptor binding | - | 0.7174 | 71.74% |
| Glucocorticoid receptor binding | - | 0.6849 | 68.49% |
| Aromatase binding | - | 0.6088 | 60.88% |
| PPAR gamma | - | 0.5167 | 51.67% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9577 | 95.77% |
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 | 96.78% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.16% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.39% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.08% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.55% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.11% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.50% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.01% | 99.23% |
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 | 53882918 |
| LOTUS | LTS0029988 |
| wikiData | Q105109797 |