methyl (15R,16S,21S)-18,20-dioxo-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-5-carboxylate
| Internal ID | 340579ba-942e-450f-949c-9f4a32e4fad0 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (15R,16S,21S)-18,20-dioxo-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-5-carboxylate |
| SMILES (Canonical) | COC(=O)N1C2=C(C=CC3=C2OCO3)C45C16CCC78C4N(CCC7)C(=O)C5C(=O)C6C8 |
| SMILES (Isomeric) | COC(=O)N1C2=C(C=CC3=C2OCO3)[C@@]45C16CCC78[C@@H]4N(CCC7)C(=O)C5C(=O)[C@H]6C8 |
| InChI | InChI=1S/C23H22N2O6/c1-29-20(28)25-15-11(3-4-13-17(15)31-10-30-13)23-14-16(26)12-9-21(6-7-22(12,23)25)5-2-8-24(18(14)27)19(21)23/h3-4,12,14,19H,2,5-10H2,1H3/t12-,14?,19+,21?,22?,23+/m1/s1 |
| InChI Key | URHSIICGVANKEV-DKSGWYAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22N2O6 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl (15R,16S,21S)-18,20-dioxo-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/15332de0-8203-11ee-9988-67be10a5ecad.jpg "2D Structure of methyl (15R,16S,21S)-18,20-dioxo-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-5-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.08% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.88% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.25% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.03% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.96% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.04% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.76% | 94.42% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.00% | 95.71% |
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 dasyrachis |
| PubChem | 100969168 |
| LOTUS | LTS0123064 |
| wikiData | Q105277782 |