(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
| Internal ID | fe81f2f2-472d-487f-bf34-a154feb3bd2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)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]6O)OC)O)O)OC)OC)COC |
| InChI | InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)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 | MODXUQZMEBLSJD-WIRSCEAYSA-N |
| Popularity | 0 references 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,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/09676870-8444-11ee-bcb9-3108978815d7.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.45% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.37% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.47% | 95.58% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.82% | 91.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.62% | 95.36% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.48% | 95.52% |
| CHEMBL204 | P00734 | Thrombin | 87.47% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.08% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.02% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.17% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.55% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.39% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.06% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.65% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.48% | 89.62% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.47% | 95.93% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.23% | 92.98% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.11% | 97.79% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.97% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.70% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.23% | 96.43% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.22% | 91.96% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.17% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.10% | 95.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
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 carolinianum |
| Delphinium cyphoplectrum |
| Delphinium majus |
| PubChem | 131880018 |
| LOTUS | LTS0060851 |
| wikiData | Q105168830 |