dimethyl (1R,4R,15S,16R,19R)-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate
| Internal ID | fe27cf28-b890-4dfc-a2aa-b3228599d405 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1R,4R,15S,16R,19R)-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate |
| SMILES (Canonical) | COC(=O)C12CCC34CCCN5C3C1(C(C5)C(=O)C4)C6=C(N2C(=O)OC)C7=C(C=C6)OCO7 |
| SMILES (Isomeric) | COC(=O)[C@@]12CC[C@@]34CCCN5[C@H]3[C@]1([C@H](C5)C(=O)C4)C6=C(N2C(=O)OC)C7=C(C=C6)OCO7 |
| InChI | InChI=1S/C24H26N2O7/c1-30-20(28)23-8-7-22-6-3-9-25-11-14(15(27)10-22)24(23,19(22)25)13-4-5-16-18(33-12-32-16)17(13)26(23)21(29)31-2/h4-5,14,19H,3,6-12H2,1-2H3/t14-,19-,22-,23+,24-/m1/s1 |
| InChI Key | SCXAALYJGIBPBC-UIKDDCLLSA-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) | 94.60 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,4R,15S,16R,19R)-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2d05b230-835c-11ee-aa8e-0d92488ef34b.jpg "2D Structure of dimethyl (1R,4R,15S,16R,19R)-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.57% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.42% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.33% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.16% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.13% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.38% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.37% | 97.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.45% | 94.42% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.48% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.10% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.25% | 90.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.67% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.63% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
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 arborea |
| PubChem | 162932724 |
| LOTUS | LTS0190572 |
| wikiData | Q105250480 |