(1'S,2'R,3S,7'R,9'S)-5'-methyl-2-oxospiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-6'-carbaldehyde
| Internal ID | dc132324-f155-421c-bdf3-9e1d881f39c0 |
| 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 | (1'S,2'R,3S,7'R,9'S)-5'-methyl-2-oxospiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-6'-carbaldehyde |
| SMILES (Canonical) | CC1=C(C2CC3C4(CC(C2CO1)N3)C5=CC=CC=C5NC4=O)C=O |
| SMILES (Isomeric) | CC1=C([C@@H]2C[C@H]3[C@]4(C[C@@H]([C@@H]2CO1)N3)C5=CC=CC=C5NC4=O)C=O |
| InChI | InChI=1S/C19H20N2O3/c1-10-12(8-22)11-6-17-19(7-16(20-17)13(11)9-24-10)14-4-2-3-5-15(14)21-18(19)23/h2-5,8,11,13,16-17,20H,6-7,9H2,1H3,(H,21,23)/t11-,13+,16-,17-,19-/m0/s1 |
| InChI Key | YDTOBCOXOWEJMI-BRDAFKOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20N2O3 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1'S,2'R,3S,7'R,9'S)-5'-methyl-2-oxospiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-6'-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/ba7312b0-862e-11ee-839f-a1a2b2f9bef8.jpg "2D Structure of (1'S,2'R,3S,7'R,9'S)-5'-methyl-2-oxospiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-6'-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.86% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.22% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.27% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.99% | 95.48% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.05% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.70% | 96.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.37% | 88.56% |
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 | 15884902 |
| LOTUS | LTS0076500 |
| wikiData | Q105347026 |