dimethyl (1S,4S,12R,13S,16R)-7-methoxy-17,21-dioxo-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 | 369945ff-4404-4ad1-a072-20de1e267dff |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,4S,12R,13S,16R)-7-methoxy-17,21-dioxo-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=O)(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=O)(CC3)CC5=O)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C24H26N2O7/c1-31-16-6-4-5-13-18(16)26(21(30)33-3)23(20(29)32-2)10-9-22-8-7-17(28)25-12-14(15(27)11-22)24(13,23)19(22)25/h4-6,14,19H,7-12H2,1-3H3/t14-,19+,22-,23-,24+/m1/s1 |
| InChI Key | QWAHFQISKZTEOO-JMSASQQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26N2O7 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.17400117 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,4S,12R,13S,16R)-7-methoxy-17,21-dioxo-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/2023/11/9a0f1cf0-85e3-11ee-8087-bf4fd74d7f45.jpg "2D Structure of dimethyl (1S,4S,12R,13S,16R)-7-methoxy-17,21-dioxo-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 | 97.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.81% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.55% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.97% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 88.44% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.09% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.79% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.15% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.19% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.75% | 94.23% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.13% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.85% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.71% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
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 | 162988400 |
| LOTUS | LTS0209750 |
| wikiData | Q105229049 |