17-O-Acetylajmaline
| Internal ID | 7a31f1d0-c48c-4b1c-be01-428a8fc8e21e |
| Taxonomy | Alkaloids and derivatives > Ajmaline-sarpagine alkaloids |
| IUPAC Name | [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 |
| InChI Key | SRISWFJLVRCABV-HUXZXPIYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H28N2O3 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.40 |
| 21alpha-hydroxyajmalan-17alpha-yl acetate |
| CHEBI:37674 |
| (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-Ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo(14.2.1.0,.0,.0,.0,)nonadeca-2,4,6-trien-18-yl acetic acid |
| (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-Ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0,.0,.0,.0,]nonadeca-2,4,6-trien-18-yl acetic acid |
| RefChem:79250 |
| ((1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo(14.2.1.01,9.02,7.010,15.012,17)nonadeca-2,4,6-trien-18-yl) acetate |
| [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate |
| 19918-92-4 |
| Q27117222 |
| 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 | 99.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.57% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.89% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.69% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.97% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.90% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.66% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.89% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.78% | 94.62% |
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.
| Rauvolfia serpentina |
| Rauvolfia volkensii |
| PubChem | 15942893 |
| LOTUS | LTS0029286 |
| wikiData | Q27117222 |