Pinocembrin chalcone

Details

• Internal ID: bbcd0668-8b96-4ff0-bc91-f1682ff46d14
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): C1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O
• InChI: InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+
• InChI Key: LOYXTWZXLWHMBX-VOTSOKGWSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.20

Synonyms

• 4197-97-1
• 2',4',6'-Trihydroxychalcone
• (E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• CHEMBL129371
• CHEBI:80484
• 3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• 82451-30-7
• (2E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• 2-Propen-1-one, 3-phenyl-1-(2,4,6-trihydroxyphenyl)-, (E)-
• Pinocembrinchalcone
• Spectrum5_001768
• 246TRIHYDROXYCHALCONE
• BSPBio_001710
• SCHEMBL675431
• DTXSID101343555
• 2'',4'',6''-trihydroxychalcone
• HY-N7515
• BDBM50042976
• LMPK12120243
• AKOS040760636
• 2;,4;,6;-TRIHYDROXYCHALCONE
• NCGC00179067-01
• MS-23608
• CS-0131122
• E80735
• 3-Phenyl-1-(2,4,6-trihydroxy-phenyl)-propenone
• (E)-3-Phenyl-1-(2,4,6-trihydroxy-phenyl)-propenone
• Q27149535

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL3194	P02766	Transthyretin	92.20%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.40%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.26%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.16%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.13%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.67%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.46%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.25%	99.17%

Plants that contains it

• Alpinia zerumbet
• Boesenbergia rotunda
• Helichrysum acutatum
• Helichrysum forskahlii
• Helichrysum trilineatum
• Piper sarmentosum
• Populus alba
• Populus cathayana
• Populus deltoides
• Populus laurifolia
• Populus suaveolens
• Populus violascens
• Populus yunnanensis

Cross-Links

• PubChem: 6474295
• LOTUS: LTS0171698
• wikiData: Q27149535