[(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate
Internal ID | 531ae6bf-e616-461f-ae62-1cea21f827a2 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate |
SMILES (Canonical) | CCN1CC2(C=CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC |
SMILES (Isomeric) | CCN1C[C@]2(C=C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC |
InChI | InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27-,28+,29+,30-,31+,32-,33-,34-,35-,38-,39+,40+,41+/m1/s1 |
InChI Key | SIMJMGSWMMIKTI-RPBFBSHFSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C41H51NO11 |
Molecular Weight | 733.80 g/mol |
Exact Mass | 733.34621144 g/mol |
Topological Polar Surface Area (TPSA) | 131.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate 2D Structure of [(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6d4c9500-87d1-11ee-926e-21aa17f0492d.jpg)
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 | 99.55% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.11% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 94.73% | 90.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.84% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.17% | 81.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.03% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.62% | 94.00% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.41% | 87.67% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.52% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.09% | 97.25% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.66% | 91.07% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.93% | 94.97% |
CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.29% | 96.47% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.60% | 92.94% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.41% | 94.08% |
CHEMBL3820 | P35557 | Hexokinase type IV | 80.03% | 91.96% |
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 episcopale |
PubChem | 162992411 |
LOTUS | LTS0214571 |
wikiData | Q105253845 |