methyl (1S,15S,17S,18S)-17-ethyl-7-[(1R,12R,15E)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | ecc450ed-0734-4137-9483-ed3f4cd36218 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15S,17S,18S)-17-ethyl-7-[(1R,12R,15E)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-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/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27?,30+,34+,36?,39-,42+/m0/s1 |
| InChI Key | PIUQMWWFBLVDEE-QMSPWGGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H50N4O5 |
| Molecular Weight | 690.90 g/mol |
| Exact Mass | 690.37812071 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15S,17S,18S)-17-ethyl-7-[(1R,12R,15E)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-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/c5994c80-85ac-11ee-ba78-19f2567efff9.jpg "2D Structure of methyl (1S,15S,17S,18S)-17-ethyl-7-[(1R,12R,15E)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.21% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 94.63% | 98.44% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.74% | 98.59% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.00% | 95.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.38% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.49% | 90.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.60% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.92% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.76% | 97.50% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.48% | 96.06% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.88% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.82% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.95% | 82.69% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.54% | 92.98% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 90.00% |
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.
| There are no matching plants. |
| PubChem | 163191102 |
| LOTUS | LTS0071309 |
| wikiData | Q105209730 |