(1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one
| Internal ID | e82888ea-6d57-4311-8b29-0df006ecc0bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)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]5C6=O)OC)O)O)OC)OC)COC |
| InChI | InChI=1S/C25H39NO7/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/h13-17,19-21,28-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,19-,20+,21+,22+,23-,24+,25-/m1/s1 |
| InChI Key | MWOQLGAENOKSHS-IBCHENDWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H39NO7 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/70ec9190-862d-11ee-b021-a57b14f555b3.jpg "2D Structure of (1S,2R,3S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one")
| 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 | 98.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.75% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.71% | 96.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.47% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.35% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.85% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.31% | 92.62% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.21% | 91.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.90% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.57% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
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 glaucescens |
| Delphinium nuttallianum |
| Delphinium yunnanense |
| PubChem | 101289627 |
| LOTUS | LTS0112971 |
| wikiData | Q105173707 |