[(1S,2R,3S,4S,5R,6S,8S,9R,10S,13S,16S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
| Internal ID | 6a44fae5-08a8-433f-89f7-00fe466cb818 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3S,4S,5R,6S,8S,9R,10S,13S,16S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44N2O9/c1-6-34-16-28(43-27(36)18-9-7-8-10-21(18)33-17(2)35)12-11-24(41-4)31-23(28)13-20(25(31)34)29(37)15-22(40-3)19-14-30(31,38)32(29,39)26(19)42-5/h7-10,19-20,22-26,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23?,24+,25+,26+,28-,29+,30-,31-,32+/m1/s1 |
| InChI Key | XPJJEBWSRBGFIH-AJWPDNDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44N2O9 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.30468099 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4S,5R,6S,8S,9R,10S,13S,16S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/bc887be0-85e5-11ee-8f5d-4d374ec8a2e9.jpg "2D Structure of [(1S,2R,3S,4S,5R,6S,8S,9R,10S,13S,16S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate")
| 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 | 98.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.08% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.58% | 97.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.35% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.30% | 95.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 87.56% | 85.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.09% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.41% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.90% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.67% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.55% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.53% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.18% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.07% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 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.
| Aconitum laeve |
| PubChem | 163190302 |
| LOTUS | LTS0074189 |
| wikiData | Q105338454 |