[2,3,5-Trihydroxy-6-(2-methylbutanoyloxy)-4-(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
| Internal ID | 6dc8873f-4c9e-45a6-8f90-532cc5a71ed6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [2,3,5-trihydroxy-6-(2-methylbutanoyloxy)-4-(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(C(C(C1OC(=O)C(C)CC)O)OC(=O)C(=CC)C)O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C(C(C(C1OC(=O)C(C)CC)O)OC(=O)C(=CC)C)O)O |
| InChI | InChI=1S/C21H34O9/c1-7-10(4)19(25)28-16-13(22)14(23)17(29-20(26)11(5)8-2)18(15(16)24)30-21(27)12(6)9-3/h7,11-18,22-24H,8-9H2,1-6H3 |
| InChI Key | AYEJNUCPRPFJIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O9 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [2,3,5-Trihydroxy-6-(2-methylbutanoyloxy)-4-(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/235-trihydroxy-6-2-methylbutanoyloxy-4-2-methylbut-2-enoyloxycyclohexyl-2-methylbutanoate.jpg "2D Structure of [2,3,5-Trihydroxy-6-(2-methylbutanoyloxy)-4-(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate")
| 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 | 97.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.95% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.99% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.70% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.50% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.53% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.72% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.19% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.74% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.57% | 97.29% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.55% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.02% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.16% | 99.17% |
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.
| Aldama bracteata |
| PubChem | 73880859 |
| LOTUS | LTS0267132 |
| wikiData | Q104921036 |