[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
| Internal ID | 57a43b2c-2c8e-4611-a31b-af2ed78bf017 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([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)OC(=O)C)OC)OC)COC |
| InChI | InChI=1S/C29H45NO8/c1-8-30-13-27(14-33-4)10-9-20(35-6)29-18-11-17-19(34-5)12-28(38-16(3)32,21(18)23(17)37-15(2)31)22(26(29)30)24(36-7)25(27)29/h17-26H,8-14H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28-,29+/m1/s1 |
| InChI Key | VUECOAKKFBGELZ-CDJWTVRESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H45NO8 |
| Molecular Weight | 535.70 g/mol |
| Exact Mass | 535.31451739 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-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/2023/11/09c29bd0-862f-11ee-9fb5-a72f86bdab53.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-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 | 99.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.04% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.82% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.31% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.86% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.71% | 95.58% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 88.75% | 98.99% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.83% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.00% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.72% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.58% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.54% | 92.62% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.88% | 95.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.21% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.15% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.64% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.02% | 91.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.92% | 92.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.82% | 94.78% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.81% | 95.52% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.37% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.43% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.57% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.45% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.20% | 98.95% |
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 | 162843268 |
| LOTUS | LTS0168295 |
| wikiData | Q105297161 |