4-(methoxymethyl)-7-methoxy-6-methyl-1(3H)-isobenzofuranone
| Internal ID | 7981ddb1-410c-4e93-a8a2-adcff9496629 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-7-4-8(5-14-2)9-6-16-12(13)10(9)11(7)15-3/h4H,5-6H2,1-3H3 |
| InChI Key | BQWKFERJTQPNJF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| RefChem:97481 |
| 7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one |
| CHEBI:202693 |
| 7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.8986 | 89.86% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5735 | 57.35% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9662 | 96.62% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8263 | 82.63% |
| P-glycoprotein inhibitior | - | 0.9298 | 92.98% |
| P-glycoprotein substrate | - | 0.9272 | 92.72% |
| CYP3A4 substrate | - | 0.5093 | 50.93% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.6447 | 64.47% |
| CYP2C9 inhibition | + | 0.6103 | 61.03% |
| CYP2C19 inhibition | + | 0.6794 | 67.94% |
| CYP2D6 inhibition | - | 0.8495 | 84.95% |
| CYP1A2 inhibition | + | 0.7115 | 71.15% |
| CYP2C8 inhibition | - | 0.8276 | 82.76% |
| CYP inhibitory promiscuity | + | 0.6159 | 61.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5381 | 53.81% |
| Eye corrosion | - | 0.9659 | 96.59% |
| Eye irritation | + | 0.9079 | 90.79% |
| Skin irritation | - | 0.8751 | 87.51% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6253 | 62.53% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6120 | 61.20% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4678 | 46.78% |
| Acute Oral Toxicity (c) | III | 0.4822 | 48.22% |
| Estrogen receptor binding | - | 0.7705 | 77.05% |
| Androgen receptor binding | - | 0.4898 | 48.98% |
| Thyroid receptor binding | - | 0.7753 | 77.53% |
| Glucocorticoid receptor binding | - | 0.7024 | 70.24% |
| Aromatase binding | - | 0.6826 | 68.26% |
| PPAR gamma | - | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 96.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.69% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.44% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.93% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.84% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.76% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.57% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.47% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.74% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.09% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584638 |
| LOTUS | LTS0107941 |
| wikiData | Q77372948 |