methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
| Internal ID | 9da78be0-0afb-4c0e-b357-741ebf10f624 |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate |
| SMILES (Canonical) | CCC12C3CCN4C1C5(CC4)C(C(C2O)(O3)C(=O)OC)N(C6=CC=CC=C56)C |
| SMILES (Isomeric) | CC[C@@]12[C@H]3CCN4[C@@H]1[C@]5(CC4)[C@H]([C@@]([C@H]2O)(O3)C(=O)OC)N(C6=CC=CC=C56)C |
| InChI | InChI=1S/C22H28N2O4/c1-4-20-15-9-11-24-12-10-21(16(20)24)13-7-5-6-8-14(13)23(2)17(21)22(28-15,18(20)25)19(26)27-3/h5-8,15-18,25H,4,9-12H2,1-3H3/t15-,16+,17-,18+,20-,21-,22+/m1/s1 |
| InChI Key | ZMOKWLVFLGBZQY-QAMGIAFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/549a9830-87b8-11ee-b370-674b5eab662c.jpg "2D Structure of methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-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 | 99.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.12% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.20% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.18% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.01% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.17% | 95.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
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.
| Catharanthus ovalis |
| PubChem | 162873025 |
| LOTUS | LTS0271772 |
| wikiData | Q105379610 |