(2S,3R,4R,5S,6R)-2-[4-[(2S,3S)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 519e81ae-d8e1-48f9-bde5-d13f82195072
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-[(2S,3S)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C54H52O19/c55-20-37-44(64)46(66)48(68)53(71-37)42-33(61)17-27(18-34(42)62)39-32-13-22(2-12-36(32)70-50(39)23-4-8-28(57)9-5-23)1-3-25-16-35(63)43(54-49(69)47(67)45(65)38(21-56)72-54)52-40(25)41(26-14-30(59)19-31(60)15-26)51(73-52)24-6-10-29(58)11-7-24/h1-19,37-39,41,44-51,53-69H,20-21H2/b3-1+/t37-,38-,39+,41-,44-,45-,46+,47+,48-,49-,50-,51+,53+,54+/m1/s1
• InChI Key: UEYGALFYSPBGNW-KYSKSKGUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₂O₁₉
• Molecular Weight: 1005.00 g/mol
• Exact Mass: 1004.31027942 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 2.80

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
CHEMBL4040	P28482	MAP kinase ERK2	99.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.58%	91.11%
CHEMBL3194	P02766	Transthyretin	94.81%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.81%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.91%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.35%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	86.96%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.35%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.11%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.08%	91.71%

Plants that contains it

• Rubroshorea uliginosa

Cross-Links

• PubChem: 163195596
• LOTUS: LTS0084692
• wikiData: Q105271197