(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
| Internal ID | 1193ca58-d62c-484b-a029-7bffdb0ab277 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)OC)COC |
| InChI | InChI=1S/C25H39NO6/c1-5-26-11-22(12-28-2)7-6-18(30-4)25-15-8-14-16(29-3)9-23(19(15)20(14)27)24(21(25)26,10-17(22)25)32-13-31-23/h14-21,27H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19-,20+,21-,22+,23-,24-,25-/m1/s1 |
| InChI Key | KCADVYBIMAMDCT-XKVAZESUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO6 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/991e4f40-8634-11ee-a251-094b13248e2f.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol")
| 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 | 98.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.57% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 97.14% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.31% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.22% | 95.58% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.89% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.95% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.39% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.34% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.64% | 95.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.28% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.90% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.21% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.36% | 97.28% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.21% | 95.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.94% | 95.36% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.94% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.68% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.30% | 96.43% |
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 anthriscifolium |
| Delphinium brunonianum |
| Delphinium nudicaule |
| PubChem | 101036271 |
| LOTUS | LTS0134130 |
| wikiData | Q104252962 |