Phenylbenzylglyoxal

Details

• Internal ID: b7cc69ab-4e83-4fde-9386-bd0bf6b34e9a
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones
• IUPAC Name: 1,3-diphenylpropane-1,2-dione
• SMILES (Canonical): C1=CC=C(C=C1)CC(=O)C(=O)C2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)CC(=O)C(=O)C2=CC=CC=C2
• InChI: InChI=1S/C15H12O2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10H,11H2
• InChI Key: NUDGQVHENFOCFX-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₂
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.083729621 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80

Synonyms

• 1,3-diphenyl-1,2-propanedione
• Phenyl-benzyl-glyoxal
• 23464-17-7
• 1,3-Diphenylpropanedione
• SCHEMBL340540
• DTXSID10455082
• NUDGQVHENFOCFX-UHFFFAOYSA-N
• AKOS020844592

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
CHEMBL221	P23219	Cyclooxygenase-1	93.99%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.65%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.96%	87.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.03%	100.00%

Plants that contains it

• Tephrosia pumila

Cross-Links

• PubChem: 11096234
• LOTUS: LTS0268906
• wikiData: Q82276942