dimethyl (1R,4S,12R,13S,16R)-7,8-dimethoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9,19-tetraene-4,5-dicarboxylate
| Internal ID | 7681c810-ab05-463d-9d10-736f2a223df3 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1R,4S,12R,13S,16R)-7,8-dimethoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9,19-tetraene-4,5-dicarboxylate |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)C34C5CN6C3C(CCC4(N2C(=O)OC)C(=O)OC)(CC5=O)C=CC6)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)[C@]34[C@@H]5CN6[C@H]3[C@](CC[C@@]4(N2C(=O)OC)C(=O)OC)(CC5=O)C=CC6)OC |
| InChI | InChI=1S/C25H28N2O7/c1-31-17-7-6-14-18(19(17)32-2)27(22(30)34-4)24(21(29)33-3)10-9-23-8-5-11-26-13-15(16(28)12-23)25(14,24)20(23)26/h5-8,15,20H,9-13H2,1-4H3/t15-,20+,23-,24-,25+/m1/s1 |
| InChI Key | JQOHSPBYKPYMTF-COBYOQRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28N2O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.18965124 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,4S,12R,13S,16R)-7,8-dimethoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9,19-tetraene-4,5-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e16b6680-84d3-11ee-8df1-631fea72e861.jpg "2D Structure of dimethyl (1R,4S,12R,13S,16R)-7,8-dimethoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9,19-tetraene-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 | 97.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.11% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.42% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.02% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.41% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.46% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.10% | 97.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.28% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.75% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.97% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.78% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.48% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.51% | 94.00% |
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.
| Arabidopsis thaliana |
| Kopsia arborea |
| PubChem | 163002886 |
| LOTUS | LTS0253809 |
| wikiData | Q105133568 |