[6-[[7-Acetyloxy-15-[1-(3-hydroxy-4,4-dimethyloxetan-2-yl)propan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 83587b8c-3ed4-424f-9d8c-596e6798b220 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-[[7-acetyloxy-15-[1-(3-hydroxy-4,4-dimethyloxetan-2-yl)propan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(CC1C(C(O1)(C)C)O)C2CCC34C2(C3)CCC5C4(C(CC6C5(CCC(C6(C)C)OC(=O)C)C)OC7C(C(C(C(O7)COC(=O)C)O)O)O)C |
| SMILES (Isomeric) | CC(CC1C(C(O1)(C)C)O)C2CCC34C2(C3)CCC5C4(C(CC6C5(CCC(C6(C)C)OC(=O)C)C)OC7C(C(C(C(O7)COC(=O)C)O)O)O)C |
| InChI | InChI=1S/C40H64O11/c1-20(16-24-33(46)36(6,7)51-24)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(45)31(44)30(43)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3 |
| InChI Key | KMOMIUFOWRKVFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H64O11 |
| Molecular Weight | 720.90 g/mol |
| Exact Mass | 720.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [6-[[7-Acetyloxy-15-[1-(3-hydroxy-4,4-dimethyloxetan-2-yl)propan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/37ecb670-8576-11ee-ba52-8772a7fbc485.jpg "2D Structure of [6-[[7-Acetyloxy-15-[1-(3-hydroxy-4,4-dimethyloxetan-2-yl)propan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-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 | 98.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.27% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.57% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.38% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.47% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.24% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.23% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.13% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.94% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.81% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 83.60% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.56% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.17% | 97.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.59% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.95% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.47% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
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.
| Epicharis cumingiana |
| PubChem | 85220619 |
| LOTUS | LTS0087834 |
| wikiData | Q105143080 |