Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1alpha,6alpha,14alpha,15beta,16beta)-
| Internal ID | d4fac826-bed5-4caf-954a-6f662bc109f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (2R,3R,4S,5S,6R,7R,8R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@H]5O)OC)O)OC)O)COC |
| InChI | InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15?,16-,17+,18-,19+,20?,21+,22-,23?,24+/m0/s1 |
| InChI Key | FPECZWKKKKZPPP-KXMOZJSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H39NO7 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
| 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 | 98.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.85% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.57% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.39% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.84% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.16% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.03% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.09% | 98.95% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.94% | 92.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.75% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.67% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.10% | 100.00% |
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 hemsleyanum |
| PubChem | 158559 |
| LOTUS | LTS0245244 |
| wikiData | Q104999118 |