(3S,4E,6E)-3-hydroxy-4-(hydroxymethyl)octa-4,6-dien-2-one
| Internal ID | 69977e29-4bec-4ad9-bd79-be30e904779f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,4E,6E)-3-hydroxy-4-(hydroxymethyl)octa-4,6-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-5,9-10,12H,6H2,1-2H3/b4-3+,8-5+/t9-/m1/s1 |
| InChI Key | YXIGSVDQWRREAT-CYLVZGITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.83% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.03% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.66% | 97.29% |
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.
| There are no matching plants. |
| PubChem | 101410747 |
| LOTUS | LTS0190280 |
| wikiData | Q105367708 |