4-[(3-Methyl-2-butenyl)oxy]-6-methoxy-5-methyl-7-phthalidecarboxylic acid methyl ester
| Internal ID | 83123d57-f566-4abc-b6bf-a4b848dc64d6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 5-methoxy-6-methyl-7-(3-methylbut-2-enoxy)-3-oxo-1H-2-benzofuran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O6/c1-8(2)5-6-21-13-9(3)14(20-4)12(15(17)18)11-10(13)7-22-16(11)19/h5H,6-7H2,1-4H3,(H,17,18) |
| InChI Key | DAGARMDGUIPZPH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL504172 |
| 4-[(3-methyl-2-butenyl)oxy]-6-methoxy-5-methyl- 7-phthalidecarboxylic acid methyl ester |
| InChI=1/C16H18O6/c1-8(2)5-6-21-13-9(3)14(20-4)12(15(17)18)11-10(13)7-22-16(11)19/h5H,6-7H2,1-4H3,(H,17,18 |
![2D Structure of 4-[(3-Methyl-2-butenyl)oxy]-6-methoxy-5-methyl-7-phthalidecarboxylic acid methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/7-phthalidecarboxylic-acid.jpg "2D Structure of 4-[(3-Methyl-2-butenyl)oxy]-6-methoxy-5-methyl-7-phthalidecarboxylic acid methyl ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6977 | 69.77% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8248 | 82.48% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.9195 | 91.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5710 | 57.10% |
| P-glycoprotein inhibitior | - | 0.7558 | 75.58% |
| P-glycoprotein substrate | - | 0.8938 | 89.38% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8987 | 89.87% |
| CYP3A4 inhibition | - | 0.7532 | 75.32% |
| CYP2C9 inhibition | + | 0.6634 | 66.34% |
| CYP2C19 inhibition | + | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | + | 0.8658 | 86.58% |
| CYP2C8 inhibition | - | 0.7796 | 77.96% |
| CYP inhibitory promiscuity | + | 0.5244 | 52.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6405 | 64.05% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | + | 0.8218 | 82.18% |
| Skin irritation | - | 0.8097 | 80.97% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6239 | 62.39% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6114 | 61.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6474 | 64.74% |
| Acute Oral Toxicity (c) | III | 0.4822 | 48.22% |
| Estrogen receptor binding | + | 0.7889 | 78.89% |
| Androgen receptor binding | - | 0.6698 | 66.98% |
| Thyroid receptor binding | - | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | + | 0.7414 | 74.14% |
| Aromatase binding | + | 0.5565 | 55.65% |
| PPAR gamma | + | 0.7001 | 70.01% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.02% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.79% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.41% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.45% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.35% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.65% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.61% | 98.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.14% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21672089 |
| LOTUS | LTS0071200 |
| wikiData | Q77511698 |