methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | 48a46357-c5cf-4fe6-a0ca-2230f8584fa9 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-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(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3/b24-7+/t22-,23+,27-,30-,34-,36-,39+,42+/m0/s1 |
| InChI Key | MWTHBNIWYPKNEY-QOGVLUFHSA-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) | 111.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-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/2023/11/37778580-83fe-11ee-b724-7dd387837fcc.jpg "2D Structure of methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-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 | 99.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.78% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.62% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.58% | 98.75% |
| CHEMBL228 | P31645 | Serotonin transporter | 93.84% | 95.51% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.18% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.72% | 98.59% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.76% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.02% | 98.44% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.34% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.22% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.11% | 99.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.56% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.94% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.08% | 93.99% |
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 pachysiphon |
| PubChem | 163068193 |
| LOTUS | LTS0125419 |
| wikiData | Q105173778 |