[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
| Internal ID | a62a4859-a391-4798-ab8d-f2cbe6ada3c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)COC |
| InChI | InChI=1S/C33H45NO6/c1-5-34-18-31(19-37-2)14-13-26(39-4)33-22-15-21-24(38-3)17-32(36,23(30(33)34)16-25(31)33)28(22)29(21)40-27(35)12-11-20-9-7-6-8-10-20/h6-12,21-26,28-30,36H,5,13-19H2,1-4H3/b12-11+/t21-,22-,23+,24+,25-,26+,28-,29+,30-,31+,32+,33-/m1/s1 |
| InChI Key | WLZGQXZRYWLRFN-PFZZMRPGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H45NO6 |
| Molecular Weight | 551.70 g/mol |
| Exact Mass | 551.32468816 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4317f8a0-8783-11ee-8ed0-0d565d73aa3d.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-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 | 99.21% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.49% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.97% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.97% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.54% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.89% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.73% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 85.67% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.85% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.27% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.56% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
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 hemsleyanum |
| PubChem | 163043960 |
| LOTUS | LTS0081234 |
| wikiData | Q105308375 |