dimethyl (1S,12R,15S,19R,21S,24S)-21-hydroxy-15-oxido-5,7-dioxa-2-aza-15-azoniaheptacyclo[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 | 1c990938-21f3-48c9-8035-9f35e4c3cef9 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,12R,15S,19R,21S,24S)-21-hydroxy-15-oxido-5,7-dioxa-2-aza-15-azoniaheptacyclo[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(CC23CCC[N+]4(C2C5(C1(CC3)N(C6=C5C=CC7=C6OCO7)C(=O)OC)CC4)[O-])O |
| SMILES (Isomeric) | COC(=O)[C@@]1(C[C@]23CCC[N@+]4([C@@H]2[C@@]5([C@]1(CC3)N(C6=C5C=CC7=C6OCO7)C(=O)OC)CC4)[O-])O |
| InChI | InChI=1S/C24H28N2O8/c1-31-19(27)23(29)12-21-6-3-10-26(30)11-9-22(18(21)26)14-4-5-15-17(34-13-33-15)16(14)25(20(28)32-2)24(22,23)8-7-21/h4-5,18,29H,3,6-13H2,1-2H3/t18-,21+,22+,23+,24-,26-/m0/s1 |
| InChI Key | MPBPGHUEXONWCL-VUIYVZMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28N2O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.18456586 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,12R,15S,19R,21S,24S)-21-hydroxy-15-oxido-5,7-dioxa-2-aza-15-azoniaheptacyclo[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/2023/11/2827d470-8304-11ee-bba8-ff3f43c0a15d.jpg "2D Structure of dimethyl (1S,12R,15S,19R,21S,24S)-21-hydroxy-15-oxido-5,7-dioxa-2-aza-15-azoniaheptacyclo[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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.45% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.44% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.30% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.05% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.55% | 80.96% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.83% | 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 arborea |
| Kopsia pauciflora |
| PubChem | 163189194 |
| LOTUS | LTS0223782 |
| wikiData | Q105169315 |