[(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21R)-14-ethyl-2,6-dihydroxy-4,19-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 | f73fe66f-97e3-4485-a992-7f813eb2ee79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21R)-14-ethyl-2,6-dihydroxy-4,19-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/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 | IWDNFYTUTCUHPW-BZESGLFUSA-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,5R,6S,8R,12S,13S,16R,19S,20R,21R)-14-ethyl-2,6-dihydroxy-4,19-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/2023/11/35283f60-868c-11ee-aa26-8d1bb66210f7.jpg "2D Structure of [(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21R)-14-ethyl-2,6-dihydroxy-4,19-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 | 99.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.84% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.68% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.58% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.83% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.54% | 87.16% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.30% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.24% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.02% | 91.24% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.52% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.16% | 90.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.98% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.80% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.38% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.18% | 89.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.60% | 90.24% |
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 | 163104485 |
| LOTUS | LTS0091884 |
| wikiData | Q105121515 |