methyl (1S,13R,15S,16S,20S)-16-methyl-13-oxido-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
| Internal ID | 9e49e2c4-957f-426f-b01f-7a2a7df4a2a6 |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1S,13R,15S,16S,20S)-16-methyl-13-oxido-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate |
| SMILES (Canonical) | CC1C2C[N+]3(CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45)[O-] |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C[N@@+]3(CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45)[O-] |
| InChI | InChI=1S/C21H24N2O4/c1-12-16-10-23(25)8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-27-12)21(24)26-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-,23+/m0/s1 |
| InChI Key | FEPWCBNZAPJQDK-KXHMRZCYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O4 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 69.40 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,13R,15S,16S,20S)-16-methyl-13-oxido-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/475a56c0-8542-11ee-9efe-b30414cfddb1.jpg "2D Structure of methyl (1S,13R,15S,16S,20S)-16-methyl-13-oxido-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.33% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 94.59% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.69% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.98% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.21% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.81% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.31% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.51% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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.
| Uncaria elliptica |
| PubChem | 163186436 |
| LOTUS | LTS0212977 |
| wikiData | Q104994122 |