methyl (1S,12R,14R,15Z,18R)-15-ethylidene-10-[(1S,12S,14R,15E,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]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | bec747bc-3e08-47af-bf93-64a6a345f874 |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (1S,12R,14R,15Z,18R)-15-ethylidene-10-[(1S,12S,14R,15E,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]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H50N4O5/c1-7-23-21-44(3)33-18-29-25-13-9-11-15-31(25)43-39(29)35(17-27(23)37(33)41(48)50-5)46-32-16-12-10-14-26(32)30-19-34-38(42(49)51-6)28(20-36(47)40(30)46)24(8-2)22-45(34)4/h7-16,27-28,33-38,43,47H,17-22H2,1-6H3/b23-7-,24-8+/t27-,28-,33-,34-,35-,36+,37-,38+/m0/s1 |
| InChI Key | TYYBJRHYBIULFL-WBUSXPILSA-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) | 100.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12R,14R,15Z,18R)-15-ethylidene-10-[(1S,12S,14R,15E,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]-12-hydroxy-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/2023/11/56f64500-8588-11ee-bcf8-dd46ba42c7e4.jpg "2D Structure of methyl (1S,12R,14R,15Z,18R)-15-ethylidene-10-[(1S,12S,14R,15E,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]-12-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 95.31% | 95.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.06% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.63% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.28% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.35% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.46% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.17% | 92.67% |
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.
| Hunteria zeylanica |
| PubChem | 162881580 |
| LOTUS | LTS0236689 |
| wikiData | Q105267806 |