Bracteatin

Details

• Internal ID: d0179d1e-065a-47fe-92e4-ad304e26b1c3
• Taxonomy: Phenylpropanoids and polyketides > Aurone flavonoids
• IUPAC Name: (2Z)-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C=C2C(=O)C3=C(C=C(C=C3O2)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O
• InChI: InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-
• InChI Key: ACAAVKGSTVOIQB-BASWHVEKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₇
• Molecular Weight: 302.23 g/mol
• Exact Mass: 302.04265265 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.40

Synonyms

• 3260-50-2
• (Z)-4,6-Dihydroxy-2-(3,4,5-trihydroxybenzylidene)benzofuran-3(2H)-one
• 4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-1-benzofuran-3(2H)-one
• C08577
• (2Z)-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
• CHEBI:3163
• MEGxp0_001906
• CHEMBL5207674
• SCHEMBL21199345
• ACon0_001472
• ACon1_000473
• DTXSID60415090
• HY-N9595
• NCGC00169045-01
• CS-0201501
• 4,6,3',4',5'-Pentahydroxyauron; Bracteatin
• Q27105968
• 4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-benzofuran-3-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	99.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.68%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.36%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.57%	89.00%
CHEMBL3194	P02766	Transthyretin	93.36%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.16%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.12%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.00%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.34%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.22%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.51%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.28%	99.15%
CHEMBL2581	P07339	Cathepsin D	83.09%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.67%	80.00%

Plants that contains it

• Ophiorrhiza blumeana
• Ophiorrhiza bracteata

Cross-Links

• PubChem: 5281221
• LOTUS: LTS0207599
• wikiData: Q104908976