3-[(3-Acetyloxiran-2-yl)methyl]-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | 4fc5b9a9-b447-4548-902a-5cfa3d51acf0 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[(3-acetyloxiran-2-yl)methyl]-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | CC(=O)C1C(O1)CC2=CC3=CC(=CC(=C3C(=O)O2)O)OC |
| SMILES (Isomeric) | CC(=O)C1C(O1)CC2=CC3=CC(=CC(=C3C(=O)O2)O)OC |
| InChI | InChI=1S/C15H14O6/c1-7(16)14-12(21-14)6-10-4-8-3-9(19-2)5-11(17)13(8)15(18)20-10/h3-5,12,14,17H,6H2,1-2H3 |
| InChI Key | JKHQGQJTVDBEGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(3-Acetyloxiran-2-yl)methyl]-8-hydroxy-6-methoxyisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-acetyloxiran-2-ylmethyl-8-hydroxy-6-methoxyisochromen-1-one.jpg "2D Structure of 3-[(3-Acetyloxiran-2-yl)methyl]-8-hydroxy-6-methoxyisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8950 | 89.50% |
| Caco-2 | + | 0.5408 | 54.08% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.8634 | 86.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7483 | 74.83% |
| P-glycoprotein inhibitior | - | 0.6851 | 68.51% |
| P-glycoprotein substrate | - | 0.8119 | 81.19% |
| CYP3A4 substrate | + | 0.5501 | 55.01% |
| CYP2C9 substrate | + | 0.8340 | 83.40% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.7130 | 71.30% |
| CYP2C9 inhibition | - | 0.8623 | 86.23% |
| CYP2C19 inhibition | - | 0.8478 | 84.78% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.8773 | 87.73% |
| CYP2C8 inhibition | + | 0.4571 | 45.71% |
| CYP inhibitory promiscuity | - | 0.8088 | 80.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4675 | 46.75% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6315 | 63.15% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.6187 | 61.87% |
| skin sensitisation | - | 0.8563 | 85.63% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6259 | 62.59% |
| Acute Oral Toxicity (c) | III | 0.5735 | 57.35% |
| Estrogen receptor binding | + | 0.8318 | 83.18% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | - | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.7827 | 78.27% |
| Aromatase binding | + | 0.7396 | 73.96% |
| PPAR gamma | + | 0.7641 | 76.41% |
| Honey bee toxicity | - | 0.8530 | 85.30% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8296 | 82.96% |
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 | 99.19% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.33% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.29% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.66% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.16% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.23% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.81% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.69% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.16% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
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 | 162815673 |
| LOTUS | LTS0000068 |
| wikiData | Q104169630 |