(E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
| Internal ID | f35dbcef-7383-479e-9d4f-eb9fa6cf314d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
| SMILES (Canonical) | CC1CC(CC(C1C=CC(=O)C)(C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](CC([C@@H]1/C=C/C(=O)C)(C)C)O |
| InChI | InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11-,12+/m0/s1 |
| InChI Key | FEQPLOLFLKUQNO-YTUWLGEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O2 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e-4-1s4s6s-4-hydroxy-226-trimethylcyclohexylbut-3-en-2-one.jpg "2D Structure of (E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one")
| 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 | 93.86% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.35% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.61% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.47% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.65% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.60% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.67% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.51% | 89.34% |
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.
| Boronia megastigma |
| PubChem | 162955031 |
| LOTUS | LTS0189750 |
| wikiData | Q104994137 |