methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
| Internal ID | 957e9bcf-430f-4580-b20d-741d418a7bb2 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| SMILES (Canonical) | COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4=O |
| SMILES (Isomeric) | COC(=O)[C@@H]1C[C@@]23CCCN4[C@@H]2[C@@]5([C@@]1(CC3)NC6=CC=CC=C65)CC4=O |
| InChI | InChI=1S/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18-,19-,20+,21-/m0/s1 |
| InChI Key | WFJBTNPOCXBGRV-OFJXYMSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca6d9f60-83b2-11ee-aa0b-9daa26f2642e.jpg "2D Structure of methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-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 | 97.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.54% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.17% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.24% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.50% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 83.90% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.07% | 94.75% |
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 arborea |
| Kopsia hainanensis |
| PubChem | 51412688 |
| LOTUS | LTS0155946 |
| wikiData | Q105303939 |