methyl (1R,15S,17R,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
| Internal ID | ab844e6f-242a-4e2c-ba89-0a2b9d92df4d |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1R,15S,17R,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC |
| SMILES (Isomeric) | CC[C@@H]1C[C@H]2C[C@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC |
| InChI | InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20-,22-/m0/s1 |
| InChI Key | MMAYTCMMKJYIAM-WPCGYXSLSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C22H28N2O3 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 54.60 Ų |
| XlogP | 3.50 |
| 510-22-5 |
![2D Structure of methyl (1R,15S,17R,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b702f560-8772-11ee-bd88-55c5bc9d6703.jpg "2D Structure of methyl (1R,15S,17R,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-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 | 99.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.09% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.24% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.43% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.22% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.75% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.72% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.40% | 92.62% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 86.07% | 98.44% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.02% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.74% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.44% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.13% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.06% | 90.71% |
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.
| PubChem | 134688048 |
| LOTUS | LTS0085211 |
| wikiData | Q104375567 |