Methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate
| Internal ID | 60292f44-b8b5-4b79-a3ef-840e2fc504f3 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3 |
| InChI Key | SJYXNXQXSGXBCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/da2e74c0-872c-11ee-8443-ef06b88e1ce2.jpg "2D Structure of Methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.77% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.49% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.21% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.89% | 95.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.70% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.60% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.30% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.62% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.19% | 89.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
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.
| Excoecaria agallocha |
| PubChem | 78384817 |
| LOTUS | LTS0133527 |
| wikiData | Q105254654 |