methyl (1S,4aS,5aS,6S,9S,10aR)-1-methyl-9-oxido-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizin-9-ium-6,3'-1H-indole]-4-carboxylate
| Internal ID | 983d1f70-7c41-4d35-a284-0293127e3af3 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | methyl (1S,4aS,5aS,6S,9S,10aR)-1-methyl-9-oxido-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizin-9-ium-6,3'-1H-indole]-4-carboxylate |
| SMILES (Canonical) | CC1C2C[N+]3(CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O)[O-] |
| SMILES (Isomeric) | C[C@H]1[C@H]2C[N@+]3(CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O)[O-] |
| InChI | InChI=1S/C21H24N2O5/c1-12-14-10-23(26)8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-28-12)19(24)27-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-,23-/m0/s1 |
| InChI Key | DTEXPPFMGPLSPX-LKYWSZFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O5 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 82.70 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5aS,6S,9S,10aR)-1-methyl-9-oxido-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizin-9-ium-6,3'-1H-indole]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/37646160-8689-11ee-9a8b-d33989abda07.jpg "2D Structure of methyl (1S,4aS,5aS,6S,9S,10aR)-1-methyl-9-oxido-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizin-9-ium-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.96% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.14% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.55% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.19% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.99% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.36% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.90% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.71% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.97% | 97.14% |
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 hirsuta |
| PubChem | 163190246 |
| LOTUS | LTS0038614 |
| wikiData | Q104988250 |