[7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate
| Internal ID | 09ca7ee9-ccd1-41eb-979a-fb80de6a8b35 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)COC(=O)CC(C)(C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)COC(=O)CC(C)(C)O |
| InChI | InChI=1S/C23H35NO7/c1-6-15(3)21(26)31-18-9-11-24-10-8-17(20(18)24)14-30-22(27)16(7-2)13-29-19(25)12-23(4,5)28/h6-7,17-18,20,28H,8-14H2,1-5H3 |
| InChI Key | IFOJBJYZVQYKHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35NO7 |
| Molecular Weight | 437.50 g/mol |
| Exact Mass | 437.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c36def10-85dd-11ee-93a8-136a7a3d9446.jpg "2D Structure of [7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.32% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.07% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.60% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.53% | 95.89% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.95% | 95.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.85% | 93.04% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.27% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.69% | 91.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.12% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.65% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.49% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.71% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.20% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.52% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.89% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.75% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.42% | 82.69% |
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.
| Ligularia fischeri |
| PubChem | 85141581 |
| LOTUS | LTS0133341 |
| wikiData | Q105112275 |