(2Z,4E)-5-[(1S,3R,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
| Internal ID | b7ba2382-4a6d-42af-8a16-599c34259f6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | (2Z,4E)-5-[(1S,3R,5S,8S)-3,8-dihydroxy-1,5-dimethyl-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)C)O)C)O |
| SMILES (Isomeric) | C/C(=C/C(=O)O)/C=C/[C@@]1([C@]2(C[C@H](C[C@@]1(OC2)C)O)C)O |
| InChI | InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15+/m1/s1 |
| InChI Key | XIVFQYWMMJWUCD-JKQLRLFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2Z,4E)-5-[(1S,3R,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/33d150a0-85b5-11ee-a7f8-958654f129d8.jpg "2D Structure of (2Z,4E)-5-[(1S,3R,5S,8S)-3,8-dihydroxy-1,5-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 94.68% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.13% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.09% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.18% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.94% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.22% | 89.50% |
| PubChem | 129008854 |
| LOTUS | LTS0208352 |
| wikiData | Q105328760 |