[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | 59ed5739-0e14-4508-9d3e-312d8f57be98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1 |
| InChI Key | XUHJBXVYNBQQBD-SJJFEUKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45NO11 |
| Molecular Weight | 631.70 g/mol |
| Exact Mass | 631.29926125 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -0.10 |
| AKOS037514735 |
![2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/19f10d60-255d-11ee-bc7c-4bc3e86e1370.jpg "2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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 | 99.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.84% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.17% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.41% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.71% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.69% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.97% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 88.29% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.22% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.89% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.53% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.79% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.26% | 91.49% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.19% | 87.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.25% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.09% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.10% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.26% | 89.92% |
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 carmichaelii |
| Aconitum jaluense |
| Aconitum japonicum |
| Aconitum kusnezoffii |
| Aconitum volubile var. pubescens |