1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one

Details

• Internal ID: a323bfcc-8baa-4c44-8c8e-355d86025c41
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
• SMILES (Canonical): C1=CC(=CC=C1CCC=CC(=O)CCC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCC=CC(=O)CCC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2
• InChI Key: GIKJADRKBZHVCY-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.80

Synonyms

• SCHEMBL15013533
• 1,7-di-(4'-hydroxyphenyl)-4-hepten-3-one
• B0005-190108

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	92.02%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.47%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL3194	P02766	Transthyretin	81.20%	90.71%
CHEMBL2581	P07339	Cathepsin D	80.53%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.41%	94.62%

Plants that contains it

• Alnus japonica
• Alnus rubra
• Betula papyrifera
• Betula pendula subsp. mandshurica

Cross-Links

• PubChem: 53840022
• LOTUS: LTS0235186
• wikiData: Q105009069