(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
| Internal ID | ccda6f44-9adf-4dc4-b9d8-f12fea0912a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(=CC=CC(=O)C)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@]1(/C=C/C(=C/C=C/C(=O)C)/C)O)(C)C |
| InChI | InChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6+,10-9+,13-7+/t18-/m1/s1 |
| InChI Key | MIYVERRWVRMENF-YPNYGIKRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24O3 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s-4-hydroxy-355-trimethyl-4-1e3e5e-3-methyl-7-oxoocta-135-trienylcyclohex-2-en-1-one.jpg "2D Structure of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.33% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.62% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.81% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.65% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.62% | 93.04% |
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.
| Chenopodium album |
| PubChem | 11312272 |
| LOTUS | LTS0091148 |
| wikiData | Q105165291 |