dimethyl (1S,9R,16R,18S,21S)-21-cyano-18-hydroxy-4,5-dimethoxy-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 | 332084f4-e00f-4838-adbe-69bb0ed52d25 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,9R,16R,18S,21S)-21-cyano-18-hydroxy-4,5-dimethoxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31N3O7/c1-33-17-7-6-16-18(19(17)34-2)29(21(31)36-4)25-10-9-22(14-24(25,32)20(30)35-3)8-5-12-28-13-11-23(16,25)26(22,28)15-27/h6-7,32H,5,8-14H2,1-4H3/t22-,23+,24-,25+,26+/m1/s1 |
| InChI Key | HLKPNUPXCCOXTL-NRWDCXGPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H31N3O7 |
| Molecular Weight | 497.50 g/mol |
| Exact Mass | 497.21620034 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,9R,16R,18S,21S)-21-cyano-18-hydroxy-4,5-dimethoxy-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/2023/11/21eaab40-8472-11ee-a911-3dbe0cc8147c.jpg "2D Structure of dimethyl (1S,9R,16R,18S,21S)-21-cyano-18-hydroxy-4,5-dimethoxy-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 | 98.31% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.74% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.01% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.08% | 96.77% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 87.88% | 98.44% |
| CHEMBL5028 | O14672 | ADAM10 | 87.69% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.40% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.00% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.50% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.30% | 96.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.08% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.18% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.64% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.11% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.62% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.43% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.28% | 97.28% |
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 pauciflora |
| PubChem | 101938444 |
| LOTUS | LTS0215538 |
| wikiData | Q105030192 |