(1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
| Internal ID | 30a601de-c636-4b9c-b0e4-85254f916c8e |
| Taxonomy | Alkaloids and derivatives > Gelsemium alkaloids |
| IUPAC Name | (1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| SMILES (Canonical) | CCC1(CNC2CC3(C4C(C1C2CO4)O)C5=CC=CC=C5N(C3=O)OC)O |
| SMILES (Isomeric) | CC[C@]1(CN[C@H]2C[C@@]3([C@H]4[C@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC)O |
| InChI | InChI=1S/C20H26N2O5/c1-3-19(25)10-21-13-8-20(17-16(23)15(19)11(13)9-27-17)12-6-4-5-7-14(12)22(26-2)18(20)24/h4-7,11,13,15-17,21,23,25H,3,8-10H2,1-2H3/t11-,13+,15+,16+,17-,19-,20+/m1/s1 |
| InChI Key | WPBBGAHDYHELMX-AAGOSNAUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26N2O5 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/f72d3e70-858d-11ee-93a7-eff7882146aa.jpg "2D Structure of (1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-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 | 98.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.82% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.04% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.16% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.69% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.05% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.04% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.75% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 97.50% |
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 | 122181714 |
| LOTUS | LTS0099086 |
| wikiData | Q105309778 |