[(1R,2R,3R,4R,5R,6S,7S,8S,9S,10S,13S,16S,18S)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | eaa5f1f7-e8f0-4590-9fb0-9bc4b1d67128 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2R,3R,4R,5R,6S,7S,8S,9S,10S,13S,16S,18S)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23-,24-,25?,26+,27+,28-,29+,31+,32-,33-,34+/m1/s1 |
| InChI Key | PHASMOUKYDUAOZ-LSGPZOFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H47NO10 |
| Molecular Weight | 629.70 g/mol |
| Exact Mass | 629.31999670 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4R,5R,6S,7S,8S,9S,10S,13S,16S,18S)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9d0326d0-857d-11ee-b37b-fdb43399f32d.jpg "2D Structure of [(1R,2R,3R,4R,5R,6S,7S,8S,9S,10S,13S,16S,18S)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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 | 99.29% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.76% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.82% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.81% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.66% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.29% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.68% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.85% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.48% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.30% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.26% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.79% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.46% | 89.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.78% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.75% | 91.11% |
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 karakolicum |
| PubChem | 163189813 |
| LOTUS | LTS0222743 |
| wikiData | Q105208832 |