2-Hepten-4-one, 6-(2-hydroxy-4-methylphenyl)-2-methyl-

Details

• Internal ID: 1b90ed57-8f98-43df-8338-8d7293adf220
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O
• InChI: InChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3
• InChI Key: WYIJOOQDLOBLCP-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90

Synonyms

• 2-Hepten-4-one, 6-(2-hydroxy-4-methylphenyl)-2-methyl-
• 6-(2-Hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
• (+)-Turmeronol B
• 139085-15-7
• SCHEMBL6422167
• DTXSID20449715
• WYIJOOQDLOBLCP-UHFFFAOYSA-N

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	96.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.06%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.27%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.83%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.38%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.18%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.55%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.11%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.64%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.92%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.69%	93.56%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 10955433
• LOTUS: LTS0083415
• wikiData: Q82269232