methyl (1S,11S,17R,18R)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
| Internal ID | f94e49a6-4b90-468d-b7d3-23bf9d3908fe |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1S,11S,17R,18R)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CCC1C2CCN3C1C4(CC3)C5=C(C(=CC=C5)OC)NC4=C2C(=O)OC |
| SMILES (Isomeric) | CC[C@@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=C(C(=CC=C5)OC)NC4=C2C(=O)OC |
| InChI | InChI=1S/C21H26N2O3/c1-4-12-13-8-10-23-11-9-21(19(12)23)14-6-5-7-15(25-2)17(14)22-18(21)16(13)20(24)26-3/h5-7,12-13,19,22H,4,8-11H2,1-3H3/t12-,13+,19-,21-/m1/s1 |
| InChI Key | WBKBNNAWNPDPHB-ZMGZOTOVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O3 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 50.80 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,11S,17R,18R)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/536b1f00-8763-11ee-88fd-c1593af65643.jpg "2D Structure of methyl (1S,11S,17R,18R)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-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 | 99.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.42% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.69% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.07% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.86% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.79% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.49% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.58% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.75% | 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.
| Alstonia rostrata |
| PubChem | 162900076 |
| LOTUS | LTS0103858 |
| wikiData | Q105300809 |