(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 577e3c04-51fa-4349-b89f-fd1040ec3a77
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• 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)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
• InChI: InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-20-35(41-37(21-34)61-46(24-5-11-29(51)12-6-24)40(41)27-16-31(53)18-32(54)17-27)42-39-26(4-1-23-2-9-28(50)10-3-23)15-33(55)19-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1-/t38-,40-,42+,43-,44+,45-,46+,47-,48-/m1/s1
• InChI Key: LIMXEMROHIJDBW-AFLNQHFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₂O₁₄
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.25745601 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 5.90

Synonyms

There are no found synonyms.

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	99.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.83%	96.00%
CHEMBL3194	P02766	Transthyretin	91.76%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.28%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.86%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.86%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	87.67%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.52%	89.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.94%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.03%	86.92%
CHEMBL2581	P07339	Cathepsin D	85.01%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.41%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.38%	91.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.76%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.37%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	82.56%	98.35%
CHEMBL4208	P20618	Proteasome component C5	82.19%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.65%	89.44%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 10010748
• LOTUS: LTS0129721
• wikiData: Q105152288