Methyl 15-ethylidene-12-(17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | b4f9e93b-b30a-47e3-a0dc-5115bbfb6967 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl 15-ethylidene-12-(17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)OC |
| SMILES (Isomeric) | CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)OC |
| InChI | InChI=1S/C41H50N4O3/c1-6-23-16-22-17-31-37-27(14-15-45(20-22)40(23)31)26-12-13-34(47-4)36(39(26)43-37)30-18-28-24(7-2)21-44(3)33(35(28)41(46)48-5)19-29-25-10-8-9-11-32(25)42-38(29)30/h7-13,22-23,28,30-31,33,35,40,42-43H,6,14-21H2,1-5H3 |
| InChI Key | CTUPMYJRNOILMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H50N4O3 |
| Molecular Weight | 646.90 g/mol |
| Exact Mass | 646.38829147 g/mol |
| Topological Polar Surface Area (TPSA) | 73.60 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of Methyl 15-ethylidene-12-(17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1cd77c70-85f0-11ee-87a0-bd86c88768b7.jpg "2D Structure of Methyl 15-ethylidene-12-(17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-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 | 99.47% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.53% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.52% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.81% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 89.98% | 85.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.05% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.07% | 99.17% |
| CHEMBL228 | P31645 | Serotonin transporter | 88.04% | 95.51% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.29% | 97.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.14% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.46% | 95.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.26% | 90.20% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.98% | 90.95% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 82.49% | 98.44% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.92% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.46% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.27% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.06% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.94% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
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 catharinensis |
| PubChem | 162925404 |
| LOTUS | LTS0160621 |
| wikiData | Q104166352 |