4-Methoxy-3H-isobenzofuran-1-one
| Internal ID | 159ae42a-ca4d-4523-9ed5-a75cf0d44106 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 4-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O3/c1-11-8-4-2-3-6-7(8)5-12-9(6)10/h2-4H,5H2,1H3 |
| InChI Key | HTONKCSNONAUAZ-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C9H8O3 |
| Molecular Weight | 164.16 g/mol |
| Exact Mass | 164.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 4-methoxy-3H-2-benzofuran-1-one |
| RefChem:1071011 |
| 4-METHOXYISOBENZOFURAN-1(3H)-ONE |
| 4792-33-0 |
| 4-methoxyphthalide |
| MFCD08692752 |
| 1(3H)-Isobenzofuranone,4-methoxy-(9CI) |
| 4-methoxy-1,3-dihydro-2-benzofuran-1-one |
| 4-methoxy phthalide |
| 4-methoxy-2-benzofuran-1(3H)-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8376 | 83.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6623 | 66.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9824 | 98.24% |
| OATP1B3 inhibitior | + | 0.9839 | 98.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8498 | 84.98% |
| P-glycoprotein inhibitior | - | 0.9890 | 98.90% |
| P-glycoprotein substrate | - | 0.9067 | 90.67% |
| CYP3A4 substrate | - | 0.5524 | 55.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.9249 | 92.49% |
| CYP2C9 inhibition | + | 0.6127 | 61.27% |
| CYP2C19 inhibition | + | 0.5495 | 54.95% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | + | 0.9459 | 94.59% |
| CYP2C8 inhibition | - | 0.9310 | 93.10% |
| CYP inhibitory promiscuity | + | 0.5911 | 59.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8740 | 87.40% |
| Carcinogenicity (trinary) | Non-required | 0.4822 | 48.22% |
| Eye corrosion | - | 0.6301 | 63.01% |
| Eye irritation | + | 0.9710 | 97.10% |
| Skin irritation | - | 0.6277 | 62.77% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5756 | 57.56% |
| Micronuclear | + | 0.5681 | 56.81% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.6147 | 61.47% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.8516 | 85.16% |
| Acute Oral Toxicity (c) | III | 0.7081 | 70.81% |
| Estrogen receptor binding | - | 0.8897 | 88.97% |
| Androgen receptor binding | - | 0.6656 | 66.56% |
| Thyroid receptor binding | - | 0.8228 | 82.28% |
| Glucocorticoid receptor binding | - | 0.9123 | 91.23% |
| Aromatase binding | - | 0.8709 | 87.09% |
| PPAR gamma | - | 0.8112 | 81.12% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8010 | 80.10% |
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 | 95.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.79% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.31% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.85% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.59% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.01% | 94.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.34% | 98.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
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 | 11116379 |
| LOTUS | LTS0026977 |
| wikiData | Q77502856 |