[(1R,2S,3S,4S,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
| Internal ID | 571f89eb-ae61-4803-856c-716509889fba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3S,4S,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)COC |
| SMILES (Isomeric) | CCN1C[C@]2(CC[C@H]([C@]34[C@H]2C[C@H]([C@@H]31)[C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6OC(=O)C)OC)O)OC)COC |
| InChI | InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21-,22-,23-,24+,25+,26-/m0/s1 |
| InChI Key | ZHYCSYOPFIUANO-WUGNDYNBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H41NO6 |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e402a620-85bd-11ee-818f-31159f4b4306.jpg "2D Structure of [(1R,2S,3S,4S,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate")
| 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 | 99.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.45% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.91% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.38% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.60% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.52% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.66% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.22% | 98.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.01% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.80% | 91.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.53% | 95.58% |
| CHEMBL204 | P00734 | Thrombin | 85.18% | 96.01% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.30% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.12% | 95.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.00% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.36% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.33% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.09% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.02% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.33% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.19% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.06% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.94% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.78% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.32% | 95.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.76% | 95.52% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.63% | 97.28% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.29% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 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.
| There are no matching plants. |
| PubChem | 162943749 |
| LOTUS | LTS0090128 |
| wikiData | Q105376109 |