[(1R,10S,12R,13E,15S,16S,17S,18R)-13-ethylidene-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
| Internal ID | c5761ca3-b7cc-4ded-946b-a263df09a895 |
| Taxonomy | Alkaloids and derivatives > Ajmaline-sarpagine alkaloids |
| IUPAC Name | [(1R,10S,12R,13E,15S,16S,17S,18R)-13-ethylidene-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate |
| SMILES (Canonical) | CC=C1C[N+]2(C3CC1C4C2CC5(C4OC(=O)C)C3=NC6=CC=CC=C56)[O-] |
| SMILES (Isomeric) | C/C=C\1/C[N@+]2([C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56)[O-] |
| InChI | InChI=1S/C21H22N2O3/c1-3-12-10-23(25)16-8-13(12)18-17(23)9-21(20(18)26-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18-,20+,21+,23+/m0/s1 |
| InChI Key | SYZGOUOZLCZRJD-RLBSKOTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 56.70 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(1R,10S,12R,13E,15S,16S,17S,18R)-13-ethylidene-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a00e4930-85a8-11ee-8d29-eb74ac2e29ca.jpg "2D Structure of [(1R,10S,12R,13E,15S,16S,17S,18R)-13-ethylidene-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate")
| 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 | 97.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.00% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.21% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
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.
| Alstonia yunnanensis |
| PubChem | 124928677 |
| LOTUS | LTS0097291 |
| wikiData | Q105263887 |