beta-D-Glucopyranoside, (2S,2'R,3S,3'R)-3'-[3-(beta-D-glucopyranosyloxy)-5-hydroxyphenyl]-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4'-bibenzofuran]-6,6'-diyl bis-

Details

• Internal ID: c619493c-ee0b-432e-81df-87ca37446217
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)OC8C(C(C(C(O8)CO)O)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)OC1C(C(C(C(O1)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)OC8C(C(C(C(O8)CO)O)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)OC1C(C(C(C(O1)CO)O)O)O)O)O
• InChI: InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2
• InChI Key: OERCOQRGXRNZRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₂O₂₄
• Molecular Weight: 1167.10 g/mol
• Exact Mass: 1166.36310284 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: 2.30

Synonyms

• 168010-13-7
• beta-D-Glucopyranoside, (2S,2'R,3S,3'R)-3'-[3-(beta-D-glucopyranosyloxy)-5-hydroxyphenyl]-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4'-bibenzofuran]-6,6'-diyl bis-

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	99.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.50%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.59%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.46%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.12%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.52%	86.92%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL3194	P02766	Transthyretin	89.96%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	89.86%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.36%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.34%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.58%	91.71%
CHEMBL226	P30542	Adenosine A1 receptor	85.54%	95.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.97%	89.67%
CHEMBL206	P03372	Estrogen receptor alpha	83.90%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.79%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.02%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.89%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.41%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.12%	94.45%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 85125539
• LOTUS: LTS0220020
• wikiData: Q105190479