(2Z,4E)-5-[(1S,3R,5R,8R)-8-hydroxy-1,5-dimethyl-7-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
| Internal ID | 749e2190-16fc-4ddf-8c99-d50ad4d5f659 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | (2Z,4E)-5-[(1S,3R,5R,8R)-8-hydroxy-1,5-dimethyl-7-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2=O)C)OC3C(C(C(C(O3)CO)O)O)O)C)O |
| SMILES (Isomeric) | C/C(=C/C(=O)O)/C=C/[C@]1([C@@]2(C[C@H](C[C@]1(OC2=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| InChI | InChI=1S/C21H30O11/c1-10(6-13(23)24)4-5-21(29)19(2)7-11(8-20(21,3)32-18(19)28)30-17-16(27)15(26)14(25)12(9-22)31-17/h4-6,11-12,14-17,22,25-27,29H,7-9H2,1-3H3,(H,23,24)/b5-4+,10-6-/t11-,12-,14-,15+,16-,17-,19-,20-,21-/m1/s1 |
| InChI Key | BJDUPNIPMKDXBF-GJNCRGBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O11 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (2Z,4E)-5-[(1S,3R,5R,8R)-8-hydroxy-1,5-dimethyl-7-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/06c6bcd0-8602-11ee-bc65-63583dfb9ee3.jpg "2D Structure of (2Z,4E)-5-[(1S,3R,5R,8R)-8-hydroxy-1,5-dimethyl-7-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.87% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.02% | 91.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.62% | 92.50% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.92% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.57% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.48% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.80% | 97.09% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.24% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
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.
| Prunus domestica |
| PubChem | 162987645 |
| LOTUS | LTS0261220 |
| wikiData | Q104936993 |