5-[6-Hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Details

• Internal ID: 88e68c82-4d3b-4ce0-b3b0-5a9228984848
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
• InChI: InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H
• InChI Key: RKFYYCKIHVEWHX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₂O₉
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.20463259 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 7.70

Synonyms

• 168037-22-7
• 5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• 5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
• CHEBI:184835
• 5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzouran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-yl]benzene-1,3-diol

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	98.68%	91.11%
CHEMBL3194	P02766	Transthyretin	92.95%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	91.15%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.72%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.90%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.35%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.65%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.37%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%

Plants that contains it

• Caragana sinica
• Carex fedia
• Carex kobomugi
• Carex pendula
• Carex pumila
• Carex unciniiformis
• Craibia grandiflora
• Foeniculum vulgare
• Sophora davidii
• Vitis vinifera

Cross-Links

• PubChem: 366355
• LOTUS: LTS0157527
• wikiData: Q105238421