4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

Details

• Internal ID: 319712c1-1f5e-47bf-9892-3cc1d49ace8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)CCC(=O)C
• SMILES (Isomeric): CC1=C(C(CC(C1)O)(C)C)CCC(=O)C
• InChI: InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,5-8H2,1-4H3
• InChI Key: KFZDTDKRRFEMEK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.40

Synonyms

• DTXSID30556388
• KFZDTDKRRFEMEK-UHFFFAOYSA-N
• 4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
• 4-Hydroxy-7,8-dihydro-.beta.-ionone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	97.68%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.18%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.55%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.01%	96.95%

Plants that contains it

• Chamaecyparis formosensis
• Tectona grandis

Cross-Links

• PubChem: 14135407
• LOTUS: LTS0074142
• wikiData: Q82437924