[(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate
| Internal ID | 9d60f2df-b7bd-43cc-9fcd-eee054b5d5d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate |
| SMILES (Canonical) | CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC)C |
| SMILES (Isomeric) | CCN1C[C@@]2(C=C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7O)O)OC)OCO5)OC(=O)C)OC)C |
| InChI | InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)29/h7-8,14-21,29-30H,6,9-12H2,1-5H3/t14-,15+,16+,17+,18+,19-,20+,21+,22+,23+,24-,25-,26-/m1/s1 |
| InChI Key | NGUVUOSKVYKWFD-GUXIHRGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO8 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.25191714 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/402a7cd0-86b3-11ee-af7f-5f80e77a065c.jpg "2D Structure of [(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-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 | 99.07% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.34% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.07% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.82% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.42% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.79% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.75% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.16% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.98% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.77% | 100.00% |
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.
| Delphinium siwanense |
| PubChem | 101713178 |
| LOTUS | LTS0086093 |
| wikiData | Q105179207 |