(3R,6R)-hydroxy-alpha-ionone

Details

• Internal ID: 1b05fdde-8318-42f7-a5a8-a00e8d85fa11
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
• SMILES (Canonical): CC1=CC(CC(C1C=CC(=O)C)(C)C)O
• SMILES (Isomeric): CC1=C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O
• InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1
• InChI Key: FDSNVAKZRJLMJN-WTIVYXKASA-N
• Popularity: 4 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: 1.70

Synonyms

• (3R,6R)-hydroxy-alpha-ionone
• SCHEMBL17407686
• (3R,6R)-hydroxy-epsilon-ionone
• CHEBI:177904

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	94.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.94%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%

Plants that contains it

• Cestrum parqui
• Chenopodium album
• Viburnum dilatatum

Cross-Links

• PubChem: 10889124
• LOTUS: LTS0230443
• wikiData: Q104993768