methyl (1R,12S,14S)-15-ethylidene-12-[(1R,15R,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]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | d614c6bd-b7f8-4c5c-83f4-822e59c23cfb |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1R,12S,14S)-15-ethylidene-12-[(1R,15R,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]-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=CC(=C(C=C45)OC)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)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]7C([C@@H](CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC |
| InChI | InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/t22-,23+,27-,30+,32+,35-,37?,40+/m1/s1 |
| InChI Key | MCJPACZBPWHLOV-PNAPLLAPSA-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 (1R,12S,14S)-15-ethylidene-12-[(1R,15R,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]-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/2023/11/3d42a4a0-8751-11ee-8e2b-d1b10d4e86c4.jpg "2D Structure of methyl (1R,12S,14S)-15-ethylidene-12-[(1R,15R,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]-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 | 99.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.53% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.47% | 98.75% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.63% | 95.51% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.23% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.74% | 99.17% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 89.03% | 98.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.70% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.27% | 97.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.92% | 92.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.60% | 93.31% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.25% | 90.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.07% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 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 bovina |
| PubChem | 162999249 |
| LOTUS | LTS0190780 |
| wikiData | Q105161249 |