[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 3d2c9bf0-f100-4f52-9ee3-1f94ca94d850
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C43H48O26/c1-61-37-20(50)10-21-26(30(37)55)31(56)39(36(63-21)15-4-6-17(47)19(49)9-15)69-42-35(60)33(58)28(53)24(66-42)13-62-43-40(67-25(51)7-3-14-2-5-16(46)18(48)8-14)38(29(54)23(12-45)65-43)68-41-34(59)32(57)27(52)22(11-44)64-41/h2-10,22-24,27-29,32-35,38,40-50,52-55,57-60H,11-13H2,1H3/b7-3+/t22-,23-,24-,27-,28-,29-,32+,33+,34-,35-,38+,40-,41+,42+,43-/m1/s1
• InChI Key: JEJIOWVHBJKOAM-JJXVLYISSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₂₆
• Molecular Weight: 980.80 g/mol
• Exact Mass: 980.24338163 g/mol
• Topological Polar Surface Area (TPSA): 421.00 Ų
• XlogP: -1.50

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	99.94%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.51%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.00%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.45%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.51%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.56%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.74%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.72%	99.15%
CHEMBL3194	P02766	Transthyretin	89.12%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.73%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	88.46%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.93%	95.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.77%	95.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.12%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.69%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.50%	97.09%

Plants that contains it

• Eriocaulon buergerianum

Cross-Links

• PubChem: 24854454
• LOTUS: LTS0214840
• wikiData: Q105126117