3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: 3bae475b-9d6d-41af-9272-12c533fd986f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChI: InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-3-1-10(2-4-12)28-29(22(42)18-13(38)5-11(37)6-14(18)49-28)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16+,17+,19-,20+,21+,23+,24-,25-,26-,27+,30+,31-,32-,33-/m1/s1
• InChI Key: RZNSRWIUKKNVLV-UUMCNQJWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₁
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.20620828 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -2.70

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	99.50%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.25%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.06%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.00%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.30%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.06%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	89.56%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.26%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.36%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.21%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL3194	P02766	Transthyretin	86.04%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.31%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	84.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.72%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.09%	95.89%

Plants that contains it

• Asplenium septentrionale

Cross-Links

• PubChem: 163015595
• LOTUS: LTS0098545
• wikiData: Q105248475