[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-18-acetyloxy-11-ethyl-6,8,9,16-tetramethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | a5151e25-1a56-4089-9c13-caf0dee5a04e |
| 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)-18-acetyloxy-11-ethyl-6,8,9,16-tetramethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC)OC)OC(=O)C)OC)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)C7=CC=CC=C7)OC)OC)OC)OC(=O)C)OC)C |
| InChI | InChI=1S/C34H47NO8/c1-8-35-18-31(3)15-14-24(39-5)33-22-16-21-23(38-4)17-32(40-6,25(22)26(21)43-29(37)20-12-10-9-11-13-20)34(41-7,30(33)35)28(27(31)33)42-19(2)36/h9-13,21-28,30H,8,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27-,28-,30+,31+,32-,33+,34-/m1/s1 |
| InChI Key | WNJQRAJXNHTDHD-GSWXQDNXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H47NO8 |
| Molecular Weight | 597.70 g/mol |
| Exact Mass | 597.33016746 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-18-acetyloxy-11-ethyl-6,8,9,16-tetramethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c93cd680-8636-11ee-b894-0509fd9d475b.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18R)-18-acetyloxy-11-ethyl-6,8,9,16-tetramethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate")
| 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 | 99.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.76% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.59% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.38% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.83% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.19% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.84% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.23% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.61% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.25% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.17% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.97% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.44% | 92.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.36% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.58% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 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 peregrinum |
| PubChem | 102146019 |
| LOTUS | LTS0216686 |
| wikiData | Q105309116 |