Amaronol A

Details

• Internal ID: dd7526cc-a409-404f-bfdd-eae066411aa8
• Taxonomy: Phenylpropanoids and polyketides > Aurone flavonoids > Auronols
• IUPAC Name: 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O
• InChI: InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
• InChI Key: KZFYMOSMINTUQG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₈
• Molecular Weight: 320.25 g/mol
• Exact Mass: 320.05321734 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 1.50

Synonyms

• 226560-96-9
• 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one
• (+)- 2,4,6-Trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-3(2H)-benzofuranone
• (+)-2,4,6-Trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-3(2H)-benzofuranone
• Amaronola A
• AMARANOL A
• CHEMBL490150
• SCHEMBL23933918
• CHEBI:187448
• HY-N2864
• LMPK12130074
• AKOS032961621
• FS-9618
• CS-0023443
• 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzouran-3-one
• 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]benzofuran-3-one
• 3(2H)-Benzofuranone, 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-
• InChI=1/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H

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	99.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.83%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.15%	95.17%
CHEMBL4208	P20618	Proteasome component C5	90.83%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.55%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.34%	94.00%
CHEMBL3194	P02766	Transthyretin	88.07%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.32%	99.15%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.91%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.72%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.99%	96.12%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.86%	94.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.70%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.51%	86.33%

Plants that contains it

• Pseudolarix amabilis

Cross-Links

• PubChem: 485521
• LOTUS: LTS0231140
• wikiData: Q104399259