4-Hydroxy-6-(methoxycarbonyl)-2-methyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-2-carboximidic acid
| Internal ID | cd43d6f3-4b89-4d1a-b794-a15ef7bb9243 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | methyl (2S,3aR,7aR)-2-carbamoyl-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15NO6/c1-11(10(12)15)17-7-4-5(9(14)16-2)3-6(13)8(7)18-11/h4,6-8,13H,3H2,1-2H3,(H2,12,15)/t6?,7-,8-,11+/m1/s1 |
| InChI Key | SHAXHGRARCZUPJ-YEHZVILMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H15NO6 |
| Molecular Weight | 257.24 g/mol |
| Exact Mass | 257.08993720 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -1.30 |
| 4-Hydroxy-6-(methoxycarbonyl)-2-methyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-2-carboximidic acid |
| RefChem:1070798 |
| DTXCID701348658 |
| methyl (2S,3aR,7aR)-2-carbamoyl-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate |
| 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2-(aminocarbonyl)-7-hydroxy-2-methyl-, methyl ester, (2S-(2-alpha,3a-alpha,7-alpha,7a-beta))- |
| (2S,3aR,7aR)-4-Hydroxy-6-(methoxycarbonyl)-2-methyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-2-carboximidic acid |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.79% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.91% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.84% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.45% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.50% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 124640 |
| LOTUS | LTS0072715 |
| wikiData | Q82892305 |