[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
| Internal ID | 540c6444-fcc7-4325-b506-7bc086a7e1e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C |
| 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)OC)O)O)OC)O)COC(=O)C |
| InChI | InChI=1S/C26H41NO8/c1-6-27-11-23(12-35-13(2)28)8-7-17(29)25-15-9-14-16(32-3)10-24(30,18(15)19(14)33-4)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+/m1/s1 |
| InChI Key | HZGBLPQTLOLOOX-GRTORARTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H41NO8 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-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/a55bf6d0-8574-11ee-b36a-1d4c85dfc0c2.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-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 | 99.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.15% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.88% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.23% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.82% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.79% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.01% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.17% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.61% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.09% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.96% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.97% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.78% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.80% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.57% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.41% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.25% | 95.52% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.23% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.63% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.54% | 95.58% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.27% | 91.24% |
| CHEMBL204 | P00734 | Thrombin | 80.16% | 96.01% |
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.
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| There are no matching plants. |
| PubChem | 162931803 |
| LOTUS | LTS0125973 |
| wikiData | Q105035662 |