1-(4-Hydroxy-6-methoxy-1,7-dimethyl-3-oxo-1,3-dihydroisobenzofuran-1-yl) ethyl acetate
| Internal ID | a36eb24b-d52a-4d74-ae8d-34754a10bf1e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 1-(4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-2-benzofuran-1-yl)ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-7-11(19-5)6-10(17)12-13(7)15(4,21-14(12)18)8(2)20-9(3)16/h6,8,17H,1-5H3 |
| InChI Key | OUUXKHKKSVDNRE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.7035 | 70.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6843 | 68.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8378 | 83.78% |
| P-glycoprotein inhibitior | - | 0.7423 | 74.23% |
| P-glycoprotein substrate | - | 0.8170 | 81.70% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | + | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.7720 | 77.20% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.9578 | 95.78% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.7071 | 70.71% |
| CYP2C8 inhibition | - | 0.6485 | 64.85% |
| CYP inhibitory promiscuity | - | 0.8868 | 88.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4288 | 42.88% |
| Eye corrosion | - | 0.9468 | 94.68% |
| Eye irritation | + | 0.6754 | 67.54% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6583 | 65.83% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | II | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.6357 | 63.57% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | - | 0.5560 | 55.60% |
| Aromatase binding | - | 0.6294 | 62.94% |
| PPAR gamma | - | 0.4907 | 49.07% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9105 | 91.05% |
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 | 98.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.16% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.03% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.83% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.44% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.92% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.62% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.72% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.57% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.43% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.23% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.74% | 96.21% |
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 | 163011738 |
| LOTUS | LTS0036564 |
| wikiData | Q104193764 |