[4,5-Diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | e84f39ca-15c1-40fd-b530-cd4e1b7be4fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=CCCC(=C)C=C)CCC(C(C)(C)O)OC1C(C(C(C(O1)COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=CCCC(=C)C=C)CCC(C(C)(C)O)OC1C(C(C(C(O1)COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C41H60O19/c1-13-21(2)15-14-16-22(3)17-18-32(41(11,12)49)59-39-37(55-28(9)47)36(54-27(8)46)34(31(57-39)20-51-24(5)43)60-40-38(56-29(10)48)35(53-26(7)45)33(52-25(6)44)30(58-40)19-50-23(4)42/h13,16,30-40,49H,1-2,14-15,17-20H2,3-12H3 |
| InChI Key | KYKGEPUYNCVSID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60O19 |
| Molecular Weight | 856.90 g/mol |
| Exact Mass | 856.37287968 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [4,5-Diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8e7742f0-85b9-11ee-8cfb-337725f08a43.jpg "2D Structure of [4,5-Diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.73% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.00% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.81% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.77% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.20% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.18% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.82% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.54% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.11% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.33% | 91.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.33% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
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.
| Trillium tschonoskii |
| PubChem | 162925517 |
| LOTUS | LTS0084927 |
| wikiData | Q105147747 |