Methyl 3-acetyloxy-4,5-bis(3-methylpentanoyloxy)cyclohexene-1-carboxylate
| Internal ID | 29525a09-0913-4165-9722-d3b854c4db34 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 3-acetyloxy-4,5-bis(3-methylpentanoyloxy)cyclohexene-1-carboxylate |
| SMILES (Canonical) | CCC(C)CC(=O)OC1CC(=CC(C1OC(=O)CC(C)CC)OC(=O)C)C(=O)OC |
| SMILES (Isomeric) | CCC(C)CC(=O)OC1CC(=CC(C1OC(=O)CC(C)CC)OC(=O)C)C(=O)OC |
| InChI | InChI=1S/C22H34O8/c1-7-13(3)9-19(24)29-18-12-16(22(26)27-6)11-17(28-15(5)23)21(18)30-20(25)10-14(4)8-2/h11,13-14,17-18,21H,7-10,12H2,1-6H3 |
| InChI Key | VNWSQNMVJSQZBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O8 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
| 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 | 99.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.58% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.28% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.07% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.00% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.69% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
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.
| Senecio reicheanus |
| PubChem | 14830808 |
| LOTUS | LTS0134202 |
| wikiData | Q105289995 |