(2Z,4E)-3-methyl-5-[(1S,2S,3S,5R,8R)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
| Internal ID | 24e93859-cd28-45e7-b782-4a1dadf96980 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | (2Z,4E)-3-methyl-5-[(1S,2S,3S,5R,8R)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | CC(=CC(=O)O)C=CC1(C2(CC(C(C1(C(=O)O2)C)O)O)C)O |
| SMILES (Isomeric) | C/C(=C/C(=O)O)/C=C/[C@@]1([C@]2(C[C@@H]([C@H]([C@@]1(C(=O)O2)C)O)O)C)O |
| InChI | InChI=1S/C15H20O7/c1-8(6-10(17)18)4-5-15(21)13(2)7-9(16)11(19)14(15,3)12(20)22-13/h4-6,9,11,16,19,21H,7H2,1-3H3,(H,17,18)/b5-4+,8-6-/t9-,11+,13+,14+,15-/m0/s1 |
| InChI Key | GEEFIZNKWFRPBI-KIRITSJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O7 |
| Molecular Weight | 312.31 g/mol |
| Exact Mass | 312.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (2Z,4E)-3-methyl-5-[(1S,2S,3S,5R,8R)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fd378670-857b-11ee-8176-3788230de228.jpg "2D Structure of (2Z,4E)-3-methyl-5-[(1S,2S,3S,5R,8R)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-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 | 94.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 92.64% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.89% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 88.57% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.34% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.90% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.29% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.83% | 100.00% |
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.
| Prunus domestica |
| PubChem | 162869557 |
| LOTUS | LTS0215683 |
| wikiData | Q105007104 |