methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate
| Internal ID | b002df59-fe85-4944-9a31-b09537ff33fe |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2)CCC4(C3=NC5=C4C=C(C=C5)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=C4C=C(C=C5)OC)O)C(=O)OC |
| InChI | InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-10-15(27-2)5-6-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3/t13-,14+,18+,21+,22-/m1/s1 |
| InChI Key | AVRFPRAAVSCSSZ-RCJJNBIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ad8691b0-859a-11ee-a0b9-fb4a3089fd00.jpg "2D Structure of methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(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 | 99.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.01% | 90.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 92.27% | 98.44% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.55% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.74% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.58% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.93% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.89% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.37% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.15% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.74% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.61% | 96.00% |
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 citrifolia |
| Tabernaemontana divaricata |
| PubChem | 21604116 |
| LOTUS | LTS0221959 |
| wikiData | Q104919755 |