methyl (1R,9R,16R,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2-carboxylate
| Internal ID | 5f5d34f4-3a1b-4fed-993c-2a14c26ccd84 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1R,9R,16R,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2-carboxylate |
| SMILES (Canonical) | COC1=CC2=C(C=C1)N(C34C25CCN6C5C(CC3)(C=CC6)C(=O)C4)C(=O)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)N([C@]34[C@]25CCN6[C@H]5[C@@](CC3)(C=CC6)C(=O)C4)C(=O)OC |
| InChI | InChI=1S/C22H24N2O4/c1-27-14-4-5-16-15(12-14)22-9-11-23-10-3-6-20(18(22)23)7-8-21(22,13-17(20)25)24(16)19(26)28-2/h3-6,12,18H,7-11,13H2,1-2H3/t18-,20+,21+,22+/m0/s1 |
| InChI Key | CYUZSEQCIVFSOF-BDKRGJGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O4 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,16R,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6980a060-8708-11ee-b30d-33b3db016082.jpg "2D Structure of methyl (1R,9R,16R,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2-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 | 98.29% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.99% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.53% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.77% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.00% | 97.53% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.81% | 89.63% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.26% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.75% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.40% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.12% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.31% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.44% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.01% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.96% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 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 deverrei |
| PubChem | 163021873 |
| LOTUS | LTS0067227 |
| wikiData | Q104972567 |