methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
| Internal ID | 2a722ead-732b-4812-b4f1-36ef18e82896 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| SMILES (Canonical) | CCC1C(CC2C3(CCN2C1CC(=O)C)C4=CC=CC=C4NC3=O)C(=COC)C(=O)OC |
| SMILES (Isomeric) | CC[C@@H]1[C@H](C[C@H]2[C@]3(CCN2[C@H]1CC(=O)C)C4=CC=CC=C4NC3=O)/C(=C/OC)/C(=O)OC |
| InChI | InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14-/t16-,17+,21+,22+,25+/m1/s1 |
| InChI Key | VWNYHBABHBBFQC-ISZZZUSESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32N2O5 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.23112213 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[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/2023/11/6361e730-8542-11ee-a4c3-0d1d4b60bf83.jpg "2D Structure of methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.28% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.22% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.32% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.45% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.70% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.73% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.66% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.08% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.10% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.49% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
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.
| Uncaria macrophylla |
| PubChem | 53326135 |
| LOTUS | LTS0032631 |
| wikiData | Q105298191 |