methyl (1S,15R,17S,18S)-14-cyano-17-ethyl-5-[(1S,12R,14S,15S,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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
| Internal ID | 03d449c4-2d11-42af-b181-a9c4fc0ff67f |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15R,17S,18S)-14-cyano-17-ethyl-5-[(1S,12R,14S,15S,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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2C#N)CCC4=C3NC5=C4C=CC(=C5C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC |
| SMILES (Isomeric) | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2C#N)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@H]7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC |
| InChI | InChI=1S/C44H53N5O5/c1-7-23-17-25-20-44(43(51)54-6)40-28(15-16-49(41(23)44)34(25)21-45)27-13-14-35(52-4)37(39(27)47-40)31-18-29-24(8-2)22-48(3)33(36(29)42(50)53-5)19-30-26-11-9-10-12-32(26)46-38(30)31/h9-14,23-25,29,31,33-34,36,41,46-47H,7-8,15-20,22H2,1-6H3/t23-,24+,25+,29-,31+,33-,34?,36-,41-,44+/m0/s1 |
| InChI Key | VLCFQLPWQLGOIZ-OZRSAPPYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H53N5O5 |
| Molecular Weight | 731.90 g/mol |
| Exact Mass | 731.40466981 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15R,17S,18S)-14-cyano-17-ethyl-5-[(1S,12R,14S,15S,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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5248d270-855d-11ee-9d34-3dbdfb0be209.jpg "2D Structure of methyl (1S,15R,17S,18S)-14-cyano-17-ethyl-5-[(1S,12R,14S,15S,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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-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 | 99.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.65% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.20% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.36% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 91.26% | 98.44% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 91.07% | 85.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.61% | 95.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.82% | 94.08% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.48% | 96.39% |
| CHEMBL5028 | O14672 | ADAM10 | 87.28% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.18% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.45% | 90.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.29% | 92.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.04% | 94.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.02% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.84% | 89.62% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.77% | 95.51% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.73% | 95.62% |
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 elegans |
| PubChem | 102117123 |
| LOTUS | LTS0080449 |
| wikiData | Q105288267 |