methyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
| Internal ID | 2a2e97c2-df38-4a98-9bee-2f617f6b9f8d |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2)CCC4(C3=NC5=CC(=C(C=C54)OC)OC)O)C(=O)OC |
| SMILES (Isomeric) | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CC[C@]4(C3=NC5=CC(=C(C=C54)OC)OC)O)C(=O)OC |
| InChI | InChI=1S/C23H30N2O5/c1-5-14-8-13-11-22(21(26)30-4)19(14)25(12-13)7-6-23(27)15-9-17(28-2)18(29-3)10-16(15)24-20(22)23/h9-10,13-14,19,27H,5-8,11-12H2,1-4H3/t13-,14+,19+,22+,23+/m1/s1 |
| InChI Key | JPVQTLIBUYDUED-KHDHHHMKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 80.60 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ac9e1620-8485-11ee-8d7d-71eb4b8e7172.jpg "2D Structure of methyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.79% | 85.14% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 92.59% | 98.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.26% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.43% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.30% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.51% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.84% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.41% | 94.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.39% | 96.76% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.11% | 96.90% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.84% | 82.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.74% | 89.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.93% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.70% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
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.
| Anisocycla jollyana |
| Tabernaemontana pachysiphon |
| PubChem | 101930203 |
| LOTUS | LTS0181528 |
| wikiData | Q105133343 |