3-Hydroxy-beta-ionone

Details

• Internal ID: 430c5cec-2f0c-426b-8268-f1a041f64078
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=O)C
• SMILES (Isomeric): CC1=C(C(CC(C1)O)(C)C)/C=C/C(=O)C
• InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+
• InChI Key: HFRZSVYKDDZRQY-AATRIKPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.60

Synonyms

• (3R)-3-Hydroxy-beta-ionone
• 4-Hydroxy-.beta.-ionone
• SCHEMBL9793268
• CHEBI:177961
• (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
• 3-hydroxy-9-apo-beta-caroten-9-one
• (3E)-4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
• (3E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

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	94.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.58%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.80%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.32%	86.33%

Plants that contains it

• Boronia megastigma
• Crocus sativus
• Phaseolus vulgaris
• Prunus persica
• Prunus spinosa
• Vitis vinifera

Cross-Links

• PubChem: 5363700
• LOTUS: LTS0059292
• wikiData: Q104254108