methyl (15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | f4fbe1dc-47f2-48d3-9630-08c45b5b2646 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (15S,17S)-17-ethyl-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=CC=C45)C(=O)OC |
| SMILES (Isomeric) | CC[C@H]1C[C@H]2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC |
| InChI | InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19?,21?/m0/s1 |
| InChI Key | NVVDQMVGALBDGE-PXGDHZSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O2 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (15S,17S)-17-ethyl-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/2023/11/03385050-879b-11ee-8b7f-8148f3548e7a.jpg "2D Structure of methyl (15S,17S)-17-ethyl-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 | 99.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.66% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.94% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.65% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.99% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.11% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.49% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 85.31% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.84% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.58% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137628478 |
| LOTUS | LTS0220401 |
| wikiData | Q104252757 |