(1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,18-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one
| Internal ID | 735dac29-c676-4502-b734-2e7ce89262ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,18-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO7/c1-5-25-10-21(11-30-2)7-6-15(32-4)23-13-8-12-14(31-3)9-22(28,16(13)17(12)26)24(29,20(23)25)19(27)18(21)23/h12-16,18-20,27-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,18-,19+,20+,21+,22-,23+,24-/m1/s1 |
| InChI Key | FDZGXEDRBQEQDK-WCENVSJRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H37NO7 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,18-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6ce90010-8511-11ee-9f2a-b594688aad61.jpg "2D Structure of (1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,18-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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 | 98.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.57% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.63% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.37% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.68% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.32% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.00% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.97% | 91.96% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.52% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.38% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.83% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.32% | 99.23% |
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 scaposum |
| PubChem | 163193284 |
| LOTUS | LTS0221045 |
| wikiData | Q104993872 |