2-Cyclohexen-1-one, 2-hydroxy-6-methyl-3-(1-methylethyl)-

Details

• Internal ID: 215671d2-bebe-4c62-984e-5318ce179a77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC1CCC(=C(C1=O)O)C(C)C
• SMILES (Isomeric): CC1CCC(=C(C1=O)O)C(C)C
• InChI: InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-7,12H,4-5H2,1-3H3
• InChI Key: POVACFJTDXZOQT-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00

Synonyms

• 2-Cyclohexen-1-one, 2-hydroxy-6-methyl-3-(1-methylethyl)-
• EINECS 259-345-2
• 2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
• ISODIOSPHENOL
• V71N032XUM
• .PSI.-DIOSPHENOL
• psi-Diosphenol
• RefChem:473129
• 2-Hydroxy-3-(isopropyl)-6-methylcyclohex-2-en-1-one
• gamma-Diosphenol
• 2-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-one
• Pseudodiosphenol
• 2-Hydroxy-3-isopropyl-6-methyl-2-cyclohexen-1-one
• UNII-V71N032XUM
• y-Diosphenol
• |x-Diosphenol
• SCHEMBL30105496
• 3-hydroxy-p-menth-3-en-2-one
• 2-Hydroxy-6-methyl-3-(1-methylethyl)-2-Cyclohexen-1-one
• 2-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-one
• CHEBI:190869
• DB-293114
• NS00033197
• G83816
• 2-Hydroxy-3-isopropyl-6-methyl-2-cyclohexen-1-one #
• Q27291615
• 2-Hydroxy-6-methyl-3-(1-methylethyl)-2-cyclohexen-1-one, 9CI

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
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.67%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.19%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.87%	97.09%

Plants that contains it

• Agathosma betulina

Cross-Links

• PubChem: 108261
• LOTUS: LTS0131741
• wikiData: Q27291615