[(1S,2R,3R,4R,5S,6S,8S,9S,10R,13S,16R,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
| Internal ID | b4891bc4-89b9-4061-9180-937b06789ea3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4R,5S,6S,8S,9S,10R,13S,16R,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39NO6/c1-5-26-11-23(12-32-13(2)27)7-6-19(31-4)25-15-8-14-17(30-3)10-24(29,20(15)21(14)28)16(22(25)26)9-18(23)25/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25-/m1/s1 |
| InChI Key | FPMDXCMVANEABG-IQEJFILKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H39NO6 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,5S,6S,8S,9S,10R,13S,16R,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d44db60-868c-11ee-b9b5-1954fd91ba0a.jpg "2D Structure of [(1S,2R,3R,4R,5S,6S,8S,9S,10R,13S,16R,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 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 | 99.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.01% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.66% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 94.04% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.60% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.10% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.86% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.76% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.75% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.15% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.61% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.58% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.46% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.23% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.58% | 91.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.29% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.50% | 95.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.06% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.55% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.51% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.31% | 82.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.28% | 98.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.56% | 97.56% |
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 piepunense |
| PubChem | 162917463 |
| LOTUS | LTS0061523 |
| wikiData | Q104999252 |