Methyl 15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | a8c22624-fa69-420e-ab76-aaaf6e35c673 |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl 15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-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/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,17-18,20-22H2,1-6H3 |
| InChI Key | ABJYICNGIWOJHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H56N4O5 |
| Molecular Weight | 720.90 g/mol |
| Exact Mass | 720.42507090 g/mol |
| Topological Polar Surface Area (TPSA) | 99.90 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of Methyl 15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-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/2023/11/44d40370-85ed-11ee-901a-7f05339ac153.jpg "2D Structure of Methyl 15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-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 | 99.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.65% | 98.59% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.49% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.38% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.10% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.83% | 92.62% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.49% | 97.31% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.00% | 89.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.78% | 92.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.42% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.62% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.65% | 95.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.39% | 91.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
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 divaricata |
| PubChem | 5317191 |
| LOTUS | LTS0124983 |
| wikiData | Q105091168 |