[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
| Internal ID | 7e6671c1-d727-4f5b-aced-03879ca04275 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C1C5(C(C23O)OC(=O)C)C6(CC(C7CC4C6C7OC)O)OCO5)OC)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@]5([C@H]([C@]23O)OC(=O)C)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)O)OCO5)OC)C |
| InChI | InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-17(31-4)24-15-9-14-16(29)10-23(18(15)19(14)32-5)25(20(24)27,34-12-33-23)21(26(22,24)30)35-13(2)28/h14-21,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25+,26+/m1/s1 |
| InChI Key | LSRXFDWJTLRMHG-UDSBXOACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO8 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a5c97520-8768-11ee-8e3c-c3530641875c.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20S,21S)-14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-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 | 99.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.54% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.37% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 98.14% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.94% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.58% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.26% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.67% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.33% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.11% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.19% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.62% | 89.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.15% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.07% | 94.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.92% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.55% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.49% | 96.43% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.31% | 82.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.84% | 92.94% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.43% | 82.38% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.20% | 91.96% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.16% | 97.50% |
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 nordhagenii |
| PubChem | 163017258 |
| LOTUS | LTS0168153 |
| wikiData | Q104888552 |