1,7-Bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one

Details

• Internal ID: a0a694c8-cb0a-4efa-9533-dc66fab2b2cc
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one
• SMILES (Canonical): C1=CC(=CC=C1C=CC=CC=CC(=O)C2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC=CC=CC(=O)C2=CC=C(C=C2)O)O
• InChI: InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H
• InChI Key: WRCGSWXFJPRBPO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₃
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.30

Synonyms

• 1,7-Bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one
• DTXSID50827244

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
CHEMBL2039	P27338	Monoamine oxidase B	97.87%	92.51%
CHEMBL3194	P02766	Transthyretin	92.16%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.89%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	84.87%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.51%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.42%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.90%	91.71%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Etlingera elatior

Cross-Links

• PubChem: 71406643
• LOTUS: LTS0056086
• wikiData: Q105311163