methyl (1S,15R,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | 33f93fec-725f-4c6f-b612-af086900eebe |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15R,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC |
| SMILES (Isomeric) | CCC1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC |
| InChI | InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14?,21+,23-/m1/s1 |
| InChI Key | DUFLXLVGASPEMV-QQBUITKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 63.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15R,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c2bf5e90-8588-11ee-80ee-05c5749484a4.jpg "2D Structure of methyl (1S,15R,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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 | 99.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.75% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.36% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.21% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.78% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.47% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.53% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.46% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.58% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.47% | 90.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.69% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.23% | 97.25% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 80.40% | 98.44% |
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.
| Tabernaemontana africana |
| Tabernaemontana crassa |
| Tabernaemontana hystrix |
| Tabernaemontana pachysiphon |
| PubChem | 137706033 |
| LOTUS | LTS0074868 |
| wikiData | Q104989208 |