dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate
| Internal ID | 5a53320e-ef86-4d90-89bd-5278e6205e7a |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate |
| SMILES (Canonical) | COC1=CC=CC2=C1N(C3(C24C5CN6C4C(CCC6)(CC3)CC5=O)C(=O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1N([C@@]3([C@]24[C@@H]5CN6[C@H]4[C@](CCC6)(CC3)CC5=O)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C24H28N2O6/c1-30-17-7-4-6-14-18(17)26(21(29)32-3)23(20(28)31-2)10-9-22-8-5-11-25-13-15(16(27)12-22)24(14,23)19(22)25/h4,6-7,15,19H,5,8-13H2,1-3H3/t15-,19+,22-,23-,24+/m1/s1 |
| InChI Key | MSSNAZSJDGAHLN-RZWRTUBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28N2O6 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5fadcce0-87b1-11ee-ac2c-9743ca8cb12b.jpg "2D Structure of dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate")
| 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 | 97.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.38% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.81% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.02% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.16% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 87.56% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.91% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.81% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.05% | 94.45% |
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 flavida |
| PubChem | 162977272 |
| LOTUS | LTS0178052 |
| wikiData | Q105171371 |