methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15R,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | 5eaec85a-d507-4e67-bdf0-2fb8ac897d64 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15R,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25+,28-,31+,35+,37+,40+,43-/m1/s1 |
| InChI Key | YBBXESOBDXAWTH-QMTHBUGUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H54N4O5 |
| Molecular Weight | 706.90 g/mol |
| Exact Mass | 706.40942084 g/mol |
| Topological Polar Surface Area (TPSA) | 99.90 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15R,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cb9dcc00-8619-11ee-bc04-bb4011e1b62a.jpg "2D Structure of methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12S,14R,15R,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-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 | 99.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.99% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.06% | 98.59% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.07% | 95.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.42% | 97.25% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.61% | 95.51% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.96% | 98.44% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.81% | 92.62% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 88.28% | 90.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.78% | 99.17% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.97% | 96.39% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.88% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.42% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.34% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 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 divaricata |
| PubChem | 162914844 |
| LOTUS | LTS0192399 |
| wikiData | Q105345749 |