[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
| Internal ID | e3907df5-cd82-451b-8394-9facae78c0c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC(C1(C=CC(=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)C)O)(C)C |
| InChI | InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3 |
| InChI Key | HLVPIMVSSMJFPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/b005a490-85a1-11ee-a57a-cb95bd5d0285.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate")
| 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 | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.61% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.57% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.04% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.61% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.63% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.22% | 83.82% |
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 |
| Salacia chinensis |
| PubChem | 72727935 |
| LOTUS | LTS0236928 |
| wikiData | Q105030328 |