[11-Ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate
| Internal ID | 1e5e6b15-f45d-476d-96b2-93fe8661c6df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)O)COC |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)O)COC |
| InChI | InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(35)33-21-15-20-22(39-3)16-32(37,26(30(33)34)28(40-4)29(31)33)25(21)27(20)41-24(36)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,35,37H,5,13-18H2,1-4H3 |
| InChI Key | QNCJLCAJHJQEGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45NO7 |
| Molecular Weight | 567.70 g/mol |
| Exact Mass | 567.31960277 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [11-Ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b87ef7b0-83d5-11ee-8214-4de34b4c2a3b.jpg "2D Structure of [11-Ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate")
| 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 | 99.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.98% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.51% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.96% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.72% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.81% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.29% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.08% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.84% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.08% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.06% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.79% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.98% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
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.
| Aconitum carmichaelii |
| PubChem | 85293988 |
| LOTUS | LTS0062510 |
| wikiData | Q104939285 |