3-ethoxy-4-(ethoxymethyl)-5-hydroxy-7-methoxy-6-methyl-3H-2-benzofuran-1-one
| Internal ID | 15bdbd4f-ac3d-45a7-91db-4a4d54a36242 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 3-ethoxy-4-(ethoxymethyl)-5-hydroxy-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O6/c1-5-19-7-9-10-11(13(18-4)8(3)12(9)16)14(17)21-15(10)20-6-2/h15-16H,5-7H2,1-4H3 |
| InChI Key | IDCNOQYTQTXCHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7548 | 75.48% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5865 | 58.65% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.7938 | 79.38% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6057 | 60.57% |
| P-glycoprotein inhibitior | - | 0.7047 | 70.47% |
| P-glycoprotein substrate | - | 0.8606 | 86.06% |
| CYP3A4 substrate | + | 0.5959 | 59.59% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.8801 | 88.01% |
| CYP2C9 inhibition | + | 0.5609 | 56.09% |
| CYP2C19 inhibition | + | 0.5818 | 58.18% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | + | 0.6338 | 63.38% |
| CYP2C8 inhibition | - | 0.5853 | 58.53% |
| CYP inhibitory promiscuity | - | 0.6617 | 66.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.5555 | 55.55% |
| Skin irritation | - | 0.8129 | 81.29% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6439 | 64.39% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7401 | 74.01% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4627 | 46.27% |
| Acute Oral Toxicity (c) | III | 0.5382 | 53.82% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | - | 0.4947 | 49.47% |
| Thyroid receptor binding | + | 0.6466 | 64.66% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | - | 0.5979 | 59.79% |
| PPAR gamma | + | 0.8097 | 80.97% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9355 | 93.55% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.53% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 84.92% | 95.55% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.78% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.47% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.39% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.67% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 77987159 |
| LOTUS | LTS0178220 |
| wikiData | Q104168662 |