(1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
| Internal ID | 9bab4b0d-4110-4262-a237-07a7df78f168 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one |
| SMILES (Canonical) | CC(=O)C1=COCC2C1CC3C4(CC2N3)C5=CC=CC=C5N(C4=O)C |
| SMILES (Isomeric) | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C |
| InChI | InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20+/m0/s1 |
| InChI Key | JUWMPKQYUSKQSY-TUAIKIEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22N2O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/7d8d6b80-85c1-11ee-9cb6-b9b64c7c11d3.jpg "2D Structure of (1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one")
| 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 | 97.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.91% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.89% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
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.
| Alstonia angustifolia |
| Alstonia macrophylla |
| PubChem | 21604595 |
| LOTUS | LTS0233349 |
| wikiData | Q105135470 |