methyl (1R,9R,16R,21R)-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2-carboxylate
| Internal ID | 1b10d8d2-e4d8-4f5b-a80e-9f111833cb8d |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1R,9R,16R,21R)-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2-carboxylate |
| SMILES (Canonical) | COC(=O)N1C2=CC=CC=C2C34C15CCC6(C3N(CC4)CC=C6)C(=O)C5 |
| SMILES (Isomeric) | COC(=O)N1C2=CC=CC=C2[C@@]34[C@]15CC[C@@]6([C@@H]3N(CC4)CC=C6)C(=O)C5 |
| InChI | InChI=1S/C21H22N2O3/c1-26-18(25)23-15-6-3-2-5-14(15)21-10-12-22-11-4-7-19(17(21)22)8-9-20(21,23)13-16(19)24/h2-7,17H,8-13H2,1H3/t17-,19+,20+,21+/m0/s1 |
| InChI Key | YJPZEEJEVQHKLG-OYNPSCLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,16R,21R)-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/43be7e60-84ea-11ee-8359-d7077b60cf4c.jpg "2D Structure of methyl (1R,9R,16R,21R)-17-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.17% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.15% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.87% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.79% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 87.49% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.90% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.60% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.60% | 96.39% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
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 | 162880683 |
| LOTUS | LTS0079303 |
| wikiData | Q105349386 |