(14-Ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
| Internal ID | b7155061-8900-47a4-b181-ec37bf30378f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | (14-ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC)OC)OC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC)OC)OC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C |
| InChI | InChI=1S/C37H48N2O11/c1-7-38-17-33(50-31(42)20-10-8-9-11-22(20)39-25(40)14-19(2)30(39)41)13-12-24(45-4)36-28(33)29(47-6)37(32(36)38)35(48-18-49-37)16-23(44-3)21-15-34(36,43)27(35)26(21)46-5/h8-11,19,21,23-24,26-29,32,43H,7,12-18H2,1-6H3 |
| InChI Key | KTRGHLZBDIJZLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H48N2O11 |
| Molecular Weight | 696.80 g/mol |
| Exact Mass | 696.32581035 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (14-Ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/84b6be50-8736-11ee-a4bf-09d514eb06a8.jpg "2D Structure of (14-Ethyl-2-hydroxy-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-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 | 98.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.48% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.69% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.07% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.35% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.86% | 88.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.21% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.50% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.08% | 89.63% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.68% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.99% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.87% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.26% | 97.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.80% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.75% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.13% | 96.00% |
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 elatum |
| PubChem | 162944940 |
| LOTUS | LTS0220269 |
| wikiData | Q105145942 |