dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
| Internal ID | 028d077f-cd80-4ed3-b669-0c954ba14569 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| SMILES (Canonical) | COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1N([C@@]34[C@]25CCN6[C@H]5[C@@](CCC6)(CC3)C[C@H]4C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C24H30N2O5/c1-29-17-7-4-6-15-18(17)26(21(28)31-3)24-10-9-22(14-16(24)19(27)30-2)8-5-12-25-13-11-23(15,24)20(22)25/h4,6-7,16,20H,5,8-14H2,1-3H3/t16-,20-,22-,23+,24-/m0/s1 |
| InChI Key | SBFBQBJIFGCIHE-OUUQOIAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30N2O5 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ecfa3e50-87b6-11ee-bb2b-fd27775b3330.jpg "2D Structure of dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-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 | 97.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.05% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.89% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.39% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.31% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.50% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.19% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.48% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.03% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.44% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.07% | 85.14% |
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 | 163084653 |
| LOTUS | LTS0269542 |
| wikiData | Q105249378 |