methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
| Internal ID | e811c744-a382-4232-bb72-63c941e30528 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C45C3(NC6=CC(=C(C=C64)OC)OC)OC2C5)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(NC6=CC(=C(C=C64)OC)OC)O[C@H]2C5)C(=O)OC |
| InChI | InChI=1S/C22H26N2O5/c1-5-11-10-24-17-6-12(11)19(20(25)28-4)21-9-18(24)29-22(17,21)23-14-8-16(27-3)15(26-2)7-13(14)21/h5,7-8,12,17-19,23H,6,9-10H2,1-4H3/b11-5-/t12-,17-,18-,19-,21-,22-/m0/s1 |
| InChI Key | CRKDVBVOAIRDNW-LWSMPMPHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H26N2O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 69.30 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0105e080-87de-11ee-acaf-d55a505ed0e8.jpg "2D Structure of methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-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 | 98.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.64% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.97% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.25% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.28% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.06% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.85% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.49% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.83% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
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 macrophylla |
| Alstonia muelleriana |
| PubChem | 46229105 |
| LOTUS | LTS0097084 |
| wikiData | Q104968573 |