[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
| Internal ID | 200db769-e0c4-4f03-aafe-3aa772f9cc9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)O)O)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)C |
| InChI | InChI=1S/C25H39NO7/c1-6-26-11-22(3)8-7-16(28)24-14-9-13-15(31-4)10-23(32-5,17(14)18(13)33-12(2)27)25(30,21(24)26)20(29)19(22)24/h13-21,28-30H,6-11H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20-,21+,22+,23-,24+,25-/m1/s1 |
| InChI Key | KXSCHOKUZKMFLX-JOPURWDVSA-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) | 109.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eeb102e0-85f6-11ee-907a-2b89a4b3d1f8.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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 | 99.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.03% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.05% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.40% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.10% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.16% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.82% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.24% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.74% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.77% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.33% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.10% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.01% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.17% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.54% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.55% | 97.28% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
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.
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| There are no matching plants. |
| PubChem | 101346110 |
| LOTUS | LTS0075340 |
| wikiData | Q105147485 |