methyl (1R,15R,18R)-16-[(1S,4S)-4-acetyl-1,3-dimethylcyclopent-2-en-1-yl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
| Internal ID | 526b745a-a826-4407-bf48-fb3fcef65eca |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1R,15R,18R)-16-[(1S,4S)-4-acetyl-1,3-dimethylcyclopent-2-en-1-yl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate |
| SMILES (Canonical) | CCC1=C(C2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)C6(CC(C(=C6)C)C(=O)C)C |
| SMILES (Isomeric) | CCC1=C([C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)[C@]6(C[C@@H](C(=C6)C)C(=O)C)C |
| InChI | InChI=1S/C30H36N2O3/c1-6-20-25(29(4)13-17(2)23(15-29)18(3)33)19-14-30(28(34)35-5)26-22(11-12-32(16-19)27(20)30)21-9-7-8-10-24(21)31-26/h7-10,13,19,23,27,31H,6,11-12,14-16H2,1-5H3/t19-,23-,27+,29+,30-/m0/s1 |
| InChI Key | AZAAJPQVNQEEIL-LGGBNYPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36N2O3 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.27259301 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,15R,18R)-16-[(1S,4S)-4-acetyl-1,3-dimethylcyclopent-2-en-1-yl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/218fa2c0-86ba-11ee-b84a-eb6b9d1efe53.jpg "2D Structure of methyl (1R,15R,18R)-16-[(1S,4S)-4-acetyl-1,3-dimethylcyclopent-2-en-1-yl]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-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 | 99.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.52% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.98% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 89.49% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.31% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.33% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.85% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.89% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.32% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.26% | 97.25% |
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.
| Catharanthus roseus |
| PubChem | 101769672 |
| LOTUS | LTS0096487 |
| wikiData | Q104921549 |