(9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
| Internal ID | f9da6807-2b40-448b-866e-3092b8124192 |
| Taxonomy | Alkaloids and derivatives > Ajmaline-sarpagine alkaloids |
| IUPAC Name | (9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol |
| SMILES (Canonical) | CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4 |
| SMILES (Isomeric) | CC[C@H]1[C@@H]2CC3[C@H]4C5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4 |
| InChI | InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13?,14-,15-,16-,17+,18+,19?/m0/s1 |
| InChI Key | HIOAYNMZFIHQNS-OPMBYYGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24N2O2 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 55.70 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9b671170-8619-11ee-8bd5-3f02d190fc4d.jpg "2D Structure of (9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol")
| 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 | 98.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.72% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.55% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.13% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.49% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.91% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.57% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.97% | 97.14% |
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.
| Rauvolfia caffra |
| Rauvolfia mannii |
| Rauvolfia serpentina |
| PubChem | 102271367 |
| LOTUS | LTS0125172 |
| wikiData | Q104249855 |