(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-8,9-dihydroxy-4,6,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-one
| Internal ID | e9a1704a-d6e4-468a-b3ee-0b7c548d17a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-8,9-dihydroxy-4,6,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-one |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(=O)C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C(=O)[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)COC |
| InChI | InChI=1S/C25H39NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)33-5)25(29,21(24)26)20(27)19(22)24/h13-19,21,28-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,21+,22+,23-,24+,25-/m1/s1 |
| InChI Key | AYTFWBKYUIWMFQ-BWIDGEAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO7 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-8,9-dihydroxy-4,6,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/448500c0-81f2-11ee-b151-4bd258d5199e.jpg "2D Structure of (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-8,9-dihydroxy-4,6,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-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 | 98.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.36% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.09% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.88% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.65% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.90% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.36% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.95% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.84% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.03% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
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.
| Aconitum barbatum |
| Aconitum sajanense |
| PubChem | 162934165 |
| LOTUS | LTS0198373 |
| wikiData | Q104921366 |