3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

Details

• Internal ID: 9bef0874-7e77-49ad-b25a-3f0008468b27
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
• InChI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H
• InChI Key: YQHMWTPYORBCMF-UHFFFAOYSA-N
• Popularity: 116 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.80

Synonyms

• YQHMWTPYORBCMF-UHFFFAOYSA-N
• DTXSID201025574
• AKOS028108638
• FT-0770913
• FT-0771871
• Q27467486

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293224	P10636	Microtubule-associated protein tau	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3194	P02766	Transthyretin	96.26%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.82%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.64%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.33%	90.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.56%	90.93%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.02%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	80.44%	98.35%

Plants that contains it

• Salvia xalapensis

Cross-Links

• PubChem: 155802
• LOTUS: LTS0150873
• wikiData: Q27467486