(1R,2S,4S,7S,8R,9S)-7-hydroxy-7-(1-hydroxyethyl)-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
| Internal ID | c92d793e-b7eb-4da0-96b6-bb5d4fff1f6f |
| Taxonomy | Alkaloids and derivatives > Gelsemium alkaloids |
| IUPAC Name | (1R,2S,4S,7S,8R,9S)-7-hydroxy-7-(1-hydroxyethyl)-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| SMILES (Canonical) | CC(C1(CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)O)O |
| SMILES (Isomeric) | CC([C@]1(CN[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)O)O |
| InChI | InChI=1S/C21H28N2O6/c1-11(24)21(26)10-22-16-8-20(18-7-15(21)13(16)9-29-18)14-5-4-12(27-2)6-17(14)23(28-3)19(20)25/h4-6,11,13,15-16,18,22,24,26H,7-10H2,1-3H3/t11?,13-,15+,16-,18+,20-,21-/m0/s1 |
| InChI Key | OYNGPTMOJVLTLS-UMKQTHISSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28N2O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,7S,8R,9S)-7-hydroxy-7-(1-hydroxyethyl)-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/98359ad0-83ca-11ee-bc48-db596bee538e.jpg "2D Structure of (1R,2S,4S,7S,8R,9S)-7-hydroxy-7-(1-hydroxyethyl)-1',6'-dimethoxyspiro[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 | 98.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.12% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.67% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.01% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.12% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.27% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.49% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.22% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.68% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.28% | 93.18% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.35% | 97.28% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.05% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
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 | 122181715 |
| LOTUS | LTS0260927 |
| wikiData | Q105203424 |