methyl 3-[(1S,2R)-1-acetyloxy-2-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoate
| Internal ID | f9fbdd21-9f65-4d98-8ae6-4cc30d2cff75 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 3-[(1S,2R)-1-acetyloxy-2-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-7-14(3)21(31-15(4)26)17-8-9-19(20(23(17)29-5)24(28)30-6)32-22-16(12-25)10-13(2)11-18(22)27/h8-11,14,21,25,27H,7,12H2,1-6H3/t14-,21+/m1/s1 |
| InChI Key | HACSXWTUHXJLAA-SZNDQCEHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(1S,2R)-1-acetyloxy-2-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b3176640-84f9-11ee-8044-47632141b478.jpg "2D Structure of methyl 3-[(1S,2R)-1-acetyloxy-2-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.43% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.64% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.70% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.96% | 99.15% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 87.56% | 95.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.00% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.04% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.00% | 90.20% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.86% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.50% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.22% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.07% | 96.90% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.30% | 94.80% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163104225 |
| LOTUS | LTS0130791 |
| wikiData | Q105024792 |