dimethyl (1S,12R,19R,21S,24S)-24-cyano-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9-triene-2,21-dicarboxylate
| Internal ID | 7f9d51f4-f1ce-478d-9082-aeda40e8b708 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,12R,19R,21S,24S)-24-cyano-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9-triene-2,21-dicarboxylate |
| SMILES (Canonical) | COC(=O)C1(CC23CCCN4C2(C5(C1(CC3)N(C6=C5C=CC7=C6OCO7)C(=O)OC)CC4)C#N)O |
| SMILES (Isomeric) | COC(=O)[C@@]1(C[C@]23CCCN4[C@@]2([C@@]5([C@]1(CC3)N(C6=C5C=CC7=C6OCO7)C(=O)OC)CC4)C#N)O |
| InChI | InChI=1S/C25H27N3O7/c1-32-19(29)23(31)12-21-6-3-10-27-11-9-22(25(21,27)13-26)15-4-5-16-18(35-14-34-16)17(15)28(20(30)33-2)24(22,23)8-7-21/h4-5,31H,3,6-12,14H2,1-2H3/t21-,22+,23-,24+,25+/m1/s1 |
| InChI Key | OMNHQSXKYMYLGD-KJWQXZETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27N3O7 |
| Molecular Weight | 481.50 g/mol |
| Exact Mass | 481.18490021 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,12R,19R,21S,24S)-24-cyano-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9-triene-2,21-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1a1ecd30-85bb-11ee-a877-c140949a4156.jpg "2D Structure of dimethyl (1S,12R,19R,21S,24S)-24-cyano-21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9-triene-2,21-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.48% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.16% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.60% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.16% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.17% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.87% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.76% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.04% | 80.96% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.67% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.41% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.98% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.24% | 94.80% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.98% | 94.42% |
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 | 101938443 |
| LOTUS | LTS0164899 |
| wikiData | Q105194404 |