methyl (1R,14R,15R,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | 14c444d2-0ba7-42bb-83f0-45a580f57792 |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (1R,14R,15R,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C |
| SMILES (Isomeric) | CC[C@H]1CN([C@@H]2CC3=C(C(=O)C[C@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C |
| InChI | InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19-/m0/s1 |
| InChI Key | FFVRRQMGGGTQRH-SAYTVZCPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H26N2O3 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,14R,15R,18S)-15-ethyl-17-methyl-12-oxo-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/2023/11/3e81fa70-85f8-11ee-aa4a-1d298589e8c9.jpg "2D Structure of methyl (1R,14R,15R,18S)-15-ethyl-17-methyl-12-oxo-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 | 99.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.91% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.54% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.44% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.87% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.66% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.89% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.78% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.42% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.19% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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.
| Kopsia macrophylla |
| Tabernaemontana divaricata |
| Tabernaemontana elegans |
| PubChem | 53298708 |
| LOTUS | LTS0126580 |
| wikiData | Q104888247 |