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

Details

• Internal ID: f843034b-fa0b-40a0-8fba-01f2b0b8d98e
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: 3-(2,3,4-trihydroxyphenyl)-1-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): C1=CC(=C(C(=C1C=CC(=O)C2=C(C=CC(=C2O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1C=CC(=O)C2=C(C=CC(=C2O)O)O)O)O)O
• InChI: InChI=1S/C15H12O7/c16-8(12-9(17)5-6-10(18)14(12)21)3-1-7-2-4-11(19)15(22)13(7)20/h1-6,17-22H
• InChI Key: RTAZJHSWWRKIOX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₇
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.05830272 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

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	97.77%	91.11%
CHEMBL3194	P02766	Transthyretin	92.54%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.82%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	83.27%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.43%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.90%	91.49%

Plants that contains it

• Acacia cyperophylla

Cross-Links

• PubChem: 163003260
• LOTUS: LTS0067413
• wikiData: Q105245033