methyl (1S,4aS,5aS,6S,10aR)-4'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
| Internal ID | 0ec3f48a-eb30-4d42-831e-0daf16ee07d3 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | methyl (1S,4aS,5aS,6S,10aR)-4'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| SMILES (Canonical) | CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=C(C=CC=C5OC)NC4=O |
| SMILES (Isomeric) | C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=CC=C5OC)NC4=O |
| InChI | InChI=1S/C22H26N2O5/c1-12-14-10-24-8-7-22(18(24)9-13(14)15(11-29-12)20(25)28-3)19-16(23-21(22)26)5-4-6-17(19)27-2/h4-6,11-14,18H,7-10H2,1-3H3,(H,23,26)/t12-,13-,14+,18-,22+/m0/s1 |
| InChI Key | JJULGHMVSNYSLR-YHTVLHKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 77.10 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5aS,6S,10aR)-4'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ffea5570-878c-11ee-8072-6792a0f6e553.jpg "2D Structure of methyl (1S,4aS,5aS,6S,10aR)-4'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate")
| 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 | 98.96% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.67% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.77% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.57% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.25% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.64% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.35% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.32% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.10% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.75% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.43% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
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 diversifolia |
| Mitragyna speciosa |
| PubChem | 162941828 |
| LOTUS | LTS0079994 |
| wikiData | Q105129942 |