(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol
| Internal ID | 0bb61f2b-615c-4136-89e5-fe6d4eb2f0ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(32-4,16(13)17(12)27)24(29,20(23)25)19(28)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19-,20+,21+,22-,23+,24-/m1/s1 |
| InChI Key | HLDBYZYVVCQENK-XPNTWQBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H39NO7 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/625248e0-8579-11ee-a7b7-0b3ff44b07c3.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol")
| 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 | 98.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.65% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.88% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.99% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.50% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.43% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 86.52% | 95.52% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.50% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.73% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.12% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.49% | 92.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.48% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.32% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 101351957 |
| LOTUS | LTS0024230 |
| wikiData | Q104399206 |