[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
| Internal ID | abe0f278-4c36-405d-8438-3aeeb21b9bea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-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/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25-,26-,27+,29+,30+,31+,32+/m1/s1 |
| InChI Key | NWBWCXBPKTTZNQ-DVUYOBHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H44N2O8 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.30976637 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-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/2023/11/47be1290-854f-11ee-ba02-cdca9b6c483b.jpg "2D Structure of [(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-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 | 99.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.21% | 92.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.59% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.11% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.96% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.01% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.40% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.15% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.84% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.78% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.61% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.58% | 95.93% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.55% | 89.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.37% | 91.07% |
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 orientale |
| PubChem | 163011519 |
| LOTUS | LTS0232060 |
| wikiData | Q105186522 |