[(1S,2R,3R,4S,5R,6S,8S,9R,10R,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
| Internal ID | cab88fce-58db-4bc7-9148-2eb8f30a33d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8S,9R,10R,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H49NO8/c1-7-37-19-34(20-40-3)16-15-26(42-5)36-24-17-23-25(41-4)18-35(28(24)30(23)44-21(2)38,29(33(36)37)31(43-6)32(34)36)45-27(39)14-13-22-11-9-8-10-12-22/h8-14,23-26,28-33H,7,15-20H2,1-6H3/b14-13+/t23-,24-,25+,26+,28-,29+,30+,31-,32-,33-,34+,35+,36+/m1/s1 |
| InChI Key | PTWXOFVEMDDRDD-IGNBUWPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H49NO8 |
| Molecular Weight | 623.80 g/mol |
| Exact Mass | 623.34581752 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8S,9R,10R,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d5146740-8748-11ee-87a6-1b0b8b18c79d.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8S,9R,10R,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-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 | 99.52% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.42% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.64% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.79% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.37% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.01% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.84% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.72% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.85% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.82% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.04% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.92% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.31% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.00% | 93.00% |
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 hemsleyanum |
| PubChem | 162872160 |
| LOTUS | LTS0130404 |
| wikiData | Q105214943 |