(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-4,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-6,8,9-triol
| Internal ID | 2f03a4fb-c74b-46e8-bc89-78bd39c0ba5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-4,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-6,8,9-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)O)O)O)OC)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)O)O)O)OC)OC)COC |
| InChI | InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(31-3)24-14-9-13-15(27)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 |
| InChI Key | AKYZMAZEPZKCAR-WIRSCEAYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H41NO7 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-4,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-6,8,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/efbeb940-85fe-11ee-b9fb-43d957665462.jpg "2D Structure of (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-4,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-6,8,9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.20% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.37% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.06% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.05% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.98% | 95.58% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 90.36% | 95.52% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.85% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.12% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.61% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.31% | 97.28% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.11% | 95.36% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.23% | 92.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.44% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.40% | 97.79% |
| CHEMBL204 | P00734 | Thrombin | 84.14% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.40% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.72% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.34% | 91.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.12% | 96.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.03% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.84% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.71% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.53% | 93.03% |
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.
| Delphinium biternatum |
| PubChem | 162990182 |
| LOTUS | LTS0230618 |
| wikiData | Q104913942 |