methyl (1R,9R,16S,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2-carboxylate
| Internal ID | 02822735-bdf3-44f8-bd1c-539783842742 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1R,9R,16S,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2-carboxylate |
| SMILES (Canonical) | COC1=CC2=C(C=C1)N(C34C25CCN6C5C(CCC6)(CC3)C(=O)C4)C(=O)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)N([C@]34[C@]25CCN6[C@H]5[C@](CCC6)(CC3)C(=O)C4)C(=O)OC |
| InChI | InChI=1S/C22H26N2O4/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/h4-5,12,18H,3,6-11,13H2,1-2H3/t18-,20+,21+,22+/m0/s1 |
| InChI Key | PYQSZNVEVRFKNA-BDKRGJGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,16S,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c1cb50b0-8756-11ee-b284-07d84e5dc446.jpg "2D Structure of methyl (1R,9R,16S,21R)-6-methoxy-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.58% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.03% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.42% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.57% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.47% | 89.63% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.25% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.96% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 84.54% | 97.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.25% | 94.42% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.63% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.50% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.70% | 92.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.04% | 97.53% |
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 | 162801347 |
| LOTUS | LTS0067941 |
| wikiData | Q105216731 |