2''-Acetylastragalin

Details

• Internal ID: af19b31f-3347-401f-8901-d3a6363e28c3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• InChI: InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1
• InChI Key: MWEQHAGXLGTSKL-OPCQMSRDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₁₂
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.11112613 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.30

Synonyms

• 1206734-95-3
• 2/'/'-Acetylastragalin
• 2-Acetylastragalin
• CHEBI:67926
• [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• 2 inverted exclamation marka inverted exclamation marka-Acetylastragalin
• 2'-Acetylastragalin
• starbld0000787
• orb1683778
• CHEMBL1774167
• DTXSID501118356
• HY-N1716
• AKOS032961905
• FS-9466
• CS-0017378
• F93997
• Q27136399
• 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-acetyl-beta-D-glucopyranoside
• 3-[(2-O-Acetyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-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	99.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.05%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.93%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.28%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.48%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.05%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.30%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.16%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.90%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.25%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	85.05%	91.49%
CHEMBL3194	P02766	Transthyretin	85.00%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.42%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.99%	99.15%
CHEMBL4208	P20618	Proteasome component C5	80.16%	90.00%

Plants that contains it

• Delphinium staphisagria

Cross-Links

• PubChem: 52952531
• NPASS: NPC224530
• ChEMBL: CHEMBL1774167
• LOTUS: LTS0002177
• wikiData: Q27136399