methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | 963cd192-bc19-452e-8f24-4583b1e0987d |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-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=CC(=C(C=C45)OC)C6CC7C(C(CC8=C6NC9=CC=CC=C89)NCC7=CC)C(=O)OC |
| SMILES (Isomeric) | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC |
| InChI | InChI=1S/C40H48N4O3/c1-5-22-13-21-14-31-37-25(11-12-44(20-21)39(22)31)27-18-35(46-3)28(16-33(27)43-37)29-15-26-23(6-2)19-41-34(36(26)40(45)47-4)17-30-24-9-7-8-10-32(24)42-38(29)30/h6-10,16,18,21-22,26,29,31,34,36,39,41-43H,5,11-15,17,19-20H2,1-4H3/b23-6-/t21-,22-,26+,29+,31-,34-,36-,39-/m0/s1 |
| InChI Key | LOPRZRPYZZZEJR-HQPKZWAQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H48N4O3 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.37264141 g/mol |
| Topological Polar Surface Area (TPSA) | 82.40 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-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/2023/11/6e8b5270-878e-11ee-9c69-b9a4c16a9930.jpg "2D Structure of methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-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 | 99.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.83% | 98.75% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 91.88% | 98.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.07% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.99% | 92.62% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.82% | 95.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.45% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.54% | 96.95% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.28% | 90.95% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.24% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.95% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.57% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.60% | 93.81% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.42% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
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 corymbosa |
| PubChem | 122179186 |
| LOTUS | LTS0202928 |
| wikiData | Q105154852 |