1-(4-Hydroxy-3-methoxyphenyl)oct-4-en-3-one

Details

• Internal ID: ca0d84dc-ac15-4957-8eff-0d3b41d1b433
• Taxonomy: Benzenoids > Phenols > Methoxyphenols > Shogaols
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one
• SMILES (Canonical): CCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
• InChI Key: PHHDVGGCTAPBHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.60

Synonyms

• 211176-76-0
• DTXSID90781215

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
CHEMBL3060	Q9Y345	Glycine transporter 2	96.69%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.21%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.20%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.32%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL1255126	O15151	Protein Mdm4	81.34%	90.20%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 71357126
• LOTUS: LTS0101226
• wikiData: Q82744952