(2Z,4E)-5-[(1S,5S,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
Internal ID | 5d95ff93-1d33-433b-a20d-65dd673d90f1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
IUPAC Name | (2Z,4E)-5-[(1S,5S,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid |
SMILES (Canonical) | CC(=CC(=O)O)C=CC1(C2(CC(=O)CC1(OC2)C)C)O |
SMILES (Isomeric) | C/C(=C/C(=O)O)/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O |
InChI | InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15-/m0/s1 |
InChI Key | IZGYIFFQBZWOLJ-WANURDJWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C15H20O5 |
Molecular Weight | 280.32 g/mol |
Exact Mass | 280.13107373 g/mol |
Topological Polar Surface Area (TPSA) | 83.80 Ų |
XlogP | 0.50 |
There are no found synonyms. |
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 | 95.06% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.56% | 83.82% |
CHEMBL2061 | P19793 | Retinoid X receptor alpha | 92.86% | 91.67% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.34% | 89.63% |
CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.07% | 95.00% |
CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.13% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.10% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.18% | 96.77% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.15% | 85.30% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.72% | 95.50% |
PubChem | 14525181 |
LOTUS | LTS0140493 |
wikiData | Q105123209 |