methyl 2-(6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate
| Internal ID | 12141dca-79b7-4407-af63-42c0a3b5ac01 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | methyl 2-(6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate |
| SMILES (Canonical) | CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=C(C=CC=C4O)NC3=O |
| SMILES (Isomeric) | CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=C(C=CC=C4O)NC3=O |
| InChI | InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27) |
| InChI Key | IXWWTVSMMIIIFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-(6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5eaa3e40-8602-11ee-a3c1-4f3fa6a1733e.jpg "2D Structure of methyl 2-(6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.89% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.55% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.30% | 99.35% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.25% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.15% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.77% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.98% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.76% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.14% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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.
| Mitragyna parvifolia |
| Mitragyna rubrostipulata |
| Mitragyna speciosa |
| Mitragyna stipulosa |
| Mitragyna tubulosa |
| Uncaria callophylla |
| PubChem | 634020 |
| LOTUS | LTS0198353 |
| wikiData | Q105122558 |