4-Methoxy-5-methyl-6-(3-methylbut-2-enoxy)-2-benzofuran-1,3-dione
| Internal ID | d21e13df-ffca-4343-8a42-a666a7d5cce2 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones > Phthalic anhydrides |
| IUPAC Name | 4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-2-benzofuran-1,3-dione |
| SMILES (Canonical) | CC1=C(C=C2C(=C1OC)C(=O)OC2=O)OCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1OC)C(=O)OC2=O)OCC=C(C)C |
| InChI | InChI=1S/C15H16O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7H,6H2,1-4H3 |
| InChI Key | QVDGOOKTEQMOQO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8402 | 84.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7473 | 74.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5596 | 55.96% |
| P-glycoprotein inhibitior | - | 0.7410 | 74.10% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | + | 0.5094 | 50.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8127 | 81.27% |
| CYP3A4 inhibition | - | 0.6625 | 66.25% |
| CYP2C9 inhibition | + | 0.7345 | 73.45% |
| CYP2C19 inhibition | + | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | + | 0.9349 | 93.49% |
| CYP2C8 inhibition | - | 0.5749 | 57.49% |
| CYP inhibitory promiscuity | + | 0.8208 | 82.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | + | 0.7420 | 74.20% |
| Skin irritation | - | 0.7989 | 79.89% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4736 | 47.36% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.6027 | 60.27% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5802 | 58.02% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | + | 0.7210 | 72.10% |
| Androgen receptor binding | - | 0.6029 | 60.29% |
| Thyroid receptor binding | - | 0.6348 | 63.48% |
| Glucocorticoid receptor binding | + | 0.6352 | 63.52% |
| Aromatase binding | + | 0.7633 | 76.33% |
| PPAR gamma | - | 0.5377 | 53.77% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 93.75% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.01% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.07% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.02% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.68% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.37% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.32% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.28% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.16% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.81% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.83% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3804700 |
| LOTUS | LTS0044551 |
| wikiData | Q105228585 |