4',5,8-Trihydroxyflavanone

Details

• Internal ID: bde2df66-3f43-45f3-b176-e2219478bf18
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 5,8-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=C(C=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
• SMILES (Isomeric): C1C(OC2=C(C=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
• InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)14-10(17)5-6-11(18)15(14)20-13/h1-6,13,16-18H,7H2
• InChI Key: SMRHIFAZRRVAQZ-UHFFFAOYSA-N
• Popularity: 2 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): 87.00 Ų
• XlogP: 2.40

Synonyms

• 5,8,4'-Trihydroxyflavanone
• CHEBI:174572
• LMPK12140104
• 5,8-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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	97.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.45%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.62%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.75%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.98%	85.11%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%

Plants that contains it

• Artemisia campestris
• Piper sanctum
• Spinacia oleracea

Cross-Links

• PubChem: 14353343
• LOTUS: LTS0142672
• wikiData: Q105203437