(1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
| Internal ID | 241ac741-58a4-4715-a666-bee65ab6e254 |
| Taxonomy | Alkaloids and derivatives > Gelsemium alkaloids |
| IUPAC Name | (1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| SMILES (Canonical) | CCC1(C2CC3C4(CC(C2CO3)N1C)C5=CC=CC=C5N(C4=O)OC)CO |
| SMILES (Isomeric) | CC[C@@]1([C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1C)C5=CC=CC=C5N(C4=O)OC)CO |
| InChI | InChI=1S/C21H28N2O4/c1-4-20(12-24)15-9-18-21(10-17(22(20)2)13(15)11-27-18)14-7-5-6-8-16(14)23(26-3)19(21)25/h5-8,13,15,17-18,24H,4,9-12H2,1-3H3/t13-,15+,17-,18+,20-,21-/m0/s1 |
| InChI Key | OSYOERKDINCIMG-IKMCGIAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28N2O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/1c70c480-8579-11ee-bfb7-b9248d65b4f9.jpg "2D Structure of (1R,2S,4S,6R,7R,8S)-6-ethyl-6-(hydroxymethyl)-1'-methoxy-5-methylspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-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 | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.79% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.78% | 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.
| Gelsemium elegans |
| PubChem | 102061673 |
| LOTUS | LTS0018243 |
| wikiData | Q105199395 |