[(E,2R,3R,4S,5S,8R)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate
| Internal ID | 2af93398-d605-4e13-9521-66635cc1579c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(E,2R,3R,4S,5S,8R)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate |
| SMILES (Canonical) | CCC1=C(C(=O)C(=C(O1)C(C)C(C(C)C(C(=CC(C)C2=C(C(=O)C(=C(O2)C(C)C(CC)O)C)C)C)O)OC(=O)C)C)C |
| SMILES (Isomeric) | CCC1=C(C(=O)C(=C(O1)[C@H](C)[C@@H]([C@@H](C)[C@@H](/C(=C/[C@@H](C)C2=C(C(=O)C(=C(O2)[C@@H](C)[C@H](CC)O)C)C)/C)O)OC(=O)C)C)C |
| InChI | InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3/b16-15+/t17-,18+,20+,24-,26+,28-,33-/m1/s1 |
| InChI Key | WSJMGSMXRLDNGL-MLUOOEQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O8 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(E,2R,3R,4S,5S,8R)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fe0b59a0-841c-11ee-ac55-ff8132349f6c.jpg "2D Structure of [(E,2R,3R,4S,5S,8R)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.87% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.33% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.36% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.46% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.67% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.76% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.73% | 89.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.59% | 93.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.10% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.03% | 82.50% |
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.
| There are no matching plants. |
| PubChem | 9985782 |
| LOTUS | LTS0059408 |
| wikiData | Q105311896 |