(1'R,2'S,3S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione
| Internal ID | 39dc7d3c-f920-47de-ae5b-103be05929fd |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | (1'R,2'S,3S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione |
| SMILES (Canonical) | CN1C2C3COC4CC3C(C2C45C6=CC=CC=C6NC5=O)(C1=O)C=C |
| SMILES (Isomeric) | CN1C2[C@H]3CO[C@@H]4C[C@H]3[C@@]([C@H]2[C@]45C6=CC=CC=C6NC5=O)(C1=O)C=C |
| InChI | InChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10-,12+,14+,15?,16-,19-,20-/m0/s1 |
| InChI Key | WOURMHFKVOXOOP-MIZRMACMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N2O3 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1'R,2'S,3S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/24fee460-85c3-11ee-98db-4d0e993d15d2.jpg "2D Structure of (1'R,2'S,3S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione")
| 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 | 96.43% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.28% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.58% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.87% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.66% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.36% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.81% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.33% | 85.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.64% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.17% | 96.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.67% | 88.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.41% | 94.66% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.83% | 96.25% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.27% | 97.25% |
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.
| Gelsemium elegans |
| PubChem | 163190007 |
| LOTUS | LTS0184410 |
| wikiData | Q105309689 |