(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
| Internal ID | 08d56c22-7ba3-4686-bcee-f67e9ffb553f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(28,16(13)17(12)31-3)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24+/m1/s1 |
| InChI Key | DKODPYKVVJKLFU-YRYTXJGESA-N |
| Popularity | 3 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 | -1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6a8a2550-82d7-11ee-81df-1b71f6a65c43.jpg "2D Structure of (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol")
| 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 | 98.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.21% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.85% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.20% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 87.79% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.99% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.78% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.55% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.25% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.20% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.15% | 91.03% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.71% | 95.52% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.49% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.09% | 97.28% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.83% | 92.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.93% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.23% | 95.83% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.68% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.27% | 97.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.26% | 97.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.93% | 98.99% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.91% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.58% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.23% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.09% | 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 lycoctonum |
| PubChem | 162924077 |
| LOTUS | LTS0080599 |
| wikiData | Q104983520 |