Methyl 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-21-carboxylate
| Internal ID | a99b1e20-ba1b-4f85-b7d2-2e33b2be1c6c |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl 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-21-carboxylate |
| SMILES (Canonical) | COC(=O)C1(CC23CCCN4C2C5(C1(CC3)NC6=C5C=CC7=C6OCO7)CC4)O |
| SMILES (Isomeric) | COC(=O)C1(CC23CCCN4C2C5(C1(CC3)NC6=C5C=CC7=C6OCO7)CC4)O |
| InChI | InChI=1S/C22H26N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h3-4,17,23,26H,2,5-12H2,1H3 |
| InChI Key | JVIKUDVTJCANPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 2.00 |
| Methyl 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-21-carboxylate |
![2D Structure of Methyl 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-21-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7585c340-86ad-11ee-b6f6-c38b8659e4d3.jpg "2D Structure of Methyl 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-21-carboxylate")
| 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 | 99.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.58% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.03% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.06% | 90.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.41% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.03% | 94.42% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.06% | 85.30% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.05% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.98% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.28% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.81% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.49% | 80.96% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.12% | 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 | 139291917 |
| LOTUS | LTS0075464 |
| wikiData | Q105135740 |