4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid
| Internal ID | 096816e8-5272-4190-b77a-e2f218a3bc33 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C(=C1OC)CCC(C)C(=O)O)O |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C(=C1OC)CCC(C)C(=O)O)O |
| InChI | InChI=1S/C15H18O6/c1-7(14(17)18)4-5-9-12(16)11-10(6-21-15(11)19)8(2)13(9)20-3/h7,16H,4-6H2,1-3H3,(H,17,18) |
| InChI Key | QMNZQJIPOGEXDT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| AKOS040737804 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | + | 0.5869 | 58.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.8689 | 86.89% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6451 | 64.51% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.8529 | 85.29% |
| CYP3A4 substrate | + | 0.5305 | 53.05% |
| CYP2C9 substrate | + | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6909 | 69.09% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.7646 | 76.46% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | + | 0.8373 | 83.73% |
| CYP2C8 inhibition | - | 0.8375 | 83.75% |
| CYP inhibitory promiscuity | - | 0.7107 | 71.07% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.8273 | 82.73% |
| Skin irritation | - | 0.8304 | 83.04% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6953 | 69.53% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7056 | 70.56% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9053 | 90.53% |
| Acute Oral Toxicity (c) | II | 0.3583 | 35.83% |
| Estrogen receptor binding | + | 0.6006 | 60.06% |
| Androgen receptor binding | + | 0.5488 | 54.88% |
| Thyroid receptor binding | - | 0.6940 | 69.40% |
| Glucocorticoid receptor binding | + | 0.6430 | 64.30% |
| Aromatase binding | - | 0.7513 | 75.13% |
| PPAR gamma | + | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.9420 | 94.20% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 99.04% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.60% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.35% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.14% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.72% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.11% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.09% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.29% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 89.00% |
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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| PubChem | 73425693 |
| LOTUS | LTS0001015 |
| wikiData | Q104195970 |