methyl 5-methoxy-6-methyl-7-(3-methylbut-2-enoxy)-3-oxo-1H-2-benzofuran-4-carboxylate
| Internal ID | 0b11ba82-cc05-4ea7-a255-0b157b83a955 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 5-methoxy-6-methyl-7-(3-methylbut-2-enoxy)-3-oxo-1H-2-benzofuran-4-carboxylate |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1OC)C(=O)OC)C(=O)OC2)OCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1OC)C(=O)OC)C(=O)OC2)OCC=C(C)C |
| InChI | InChI=1S/C17H20O6/c1-9(2)6-7-22-14-10(3)15(20-4)13(16(18)21-5)12-11(14)8-23-17(12)19/h6H,7-8H2,1-5H3 |
| InChI Key | NSPVWZKDDNWEAO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8361 | 83.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7772 | 77.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7631 | 76.31% |
| P-glycoprotein inhibitior | - | 0.6131 | 61.31% |
| P-glycoprotein substrate | - | 0.8079 | 80.79% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | + | 0.6507 | 65.07% |
| CYP2C19 inhibition | + | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | + | 0.9055 | 90.55% |
| CYP2C8 inhibition | - | 0.6569 | 65.69% |
| CYP inhibitory promiscuity | + | 0.7421 | 74.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | + | 0.8349 | 83.49% |
| Skin irritation | - | 0.8240 | 82.40% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5268 | 52.68% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.5691 | 56.91% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5381 | 53.81% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6217 | 62.17% |
| Acute Oral Toxicity (c) | III | 0.5556 | 55.56% |
| Estrogen receptor binding | + | 0.6851 | 68.51% |
| Androgen receptor binding | - | 0.6228 | 62.28% |
| Thyroid receptor binding | - | 0.4908 | 49.08% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | - | 0.5054 | 50.54% |
| PPAR gamma | + | 0.5818 | 58.18% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 95.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.31% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.72% | 96.95% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.21% | 98.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.71% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.82% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.67% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.29% | 81.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.25% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.11% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.97% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.08% | 94.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.04% | 96.09% |
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 | 21672090 |
| LOTUS | LTS0240437 |
| wikiData | Q105185195 |