2-(3,4-Dihydroxyphenyl)-3-[[2-O-[2-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one

Details

• Internal ID: 990d8f99-f21c-42bd-b44f-6caaf44dc05f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40-,41+,42+/m1/s1
• InChI Key: QBXRXORKIXERDE-QLYLRAMCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₂₅
• Molecular Weight: 950.80 g/mol
• Exact Mass: 950.23281695 g/mol
• Topological Polar Surface Area (TPSA): 411.00 Ų
• XlogP: -1.10

Synonyms

• 151649-67-1
• 2-(3,4-Dihydroxyphenyl)-3-[[2-O-[2-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-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	99.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.56%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.53%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.98%	86.33%
CHEMBL3194	P02766	Transthyretin	94.22%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.83%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.28%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.60%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.38%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.92%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.68%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.90%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.53%	95.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.62%	97.28%
CHEMBL4208	P20618	Proteasome component C5	82.41%	90.00%

Plants that contains it

• Ranunculus peltatus

Cross-Links

• PubChem: 101712270
• LOTUS: LTS0211815
• wikiData: Q105218082