[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate
| Internal ID | 77d2bf42-4aee-448d-a057-4d38349be4fa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1 |
| InChI Key | OSEQXWIIKWMXMK-NWPPUUMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H43NO9 |
| Molecular Weight | 597.70 g/mol |
| Exact Mass | 597.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/018d0020-8547-11ee-a88d-3f0e49a4abe8.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate")
| 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 | 99.43% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.80% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.83% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.82% | 94.08% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 91.19% | 94.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.80% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.55% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.82% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.24% | 95.93% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.24% | 92.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.16% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.64% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.54% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.87% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.32% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 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 macrorhynchum |
| PubChem | 101845705 |
| LOTUS | LTS0222772 |
| wikiData | Q105198838 |