5-(3'-carboxy-3'-methyl-2E-allyloxy)-3-methoxy-4-methylphthalide
| Internal ID | a475b167-2365-4cc3-a39a-65fe521c329f |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | (E)-4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O6/c1-8(14(16)17)4-5-20-12-6-10-11(7-21-15(10)18)13(19-3)9(12)2/h4,6H,5,7H2,1-3H3,(H,16,17)/b8-4+ |
| InChI Key | YVGREWMREWDOGD-XBXARRHUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O6 |
| Molecular Weight | 292.28 g/mol |
| Exact Mass | 292.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.7971 | 79.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7507 | 75.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5982 | 59.82% |
| P-glycoprotein inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein substrate | - | 0.8810 | 88.10% |
| CYP3A4 substrate | + | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.7723 | 77.23% |
| CYP2C9 inhibition | + | 0.6198 | 61.98% |
| CYP2C19 inhibition | + | 0.6205 | 62.05% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | + | 0.8203 | 82.03% |
| CYP2C8 inhibition | - | 0.6864 | 68.64% |
| CYP inhibitory promiscuity | + | 0.6871 | 68.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5864 | 58.64% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.6365 | 63.65% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6534 | 65.34% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6968 | 69.68% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7930 | 79.30% |
| Acute Oral Toxicity (c) | II | 0.3805 | 38.05% |
| Estrogen receptor binding | + | 0.7358 | 73.58% |
| Androgen receptor binding | - | 0.5381 | 53.81% |
| Thyroid receptor binding | - | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.8011 | 80.11% |
| Aromatase binding | + | 0.6741 | 67.41% |
| PPAR gamma | - | 0.5705 | 57.05% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.37% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.77% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.85% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.62% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.17% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.53% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.25% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.37% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.97% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102107332 |
| LOTUS | LTS0067297 |
| wikiData | Q75064031 |