2''-Acetylpaeonoside

Details

• Internal ID: b72f05e0-6ab9-4a5c-bf0f-51aebe809b4d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C(C(OC1OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)CO)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)CO)O)O
• InChI: InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1
• InChI Key: UNCGSIXTLZAFKK-RXRZWAIISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₇
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.16394955 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: -0.50

Synonyms

• CHEBI:67929
• 2'-Acetylapaeonoside
• CHEMBL1774169
• DTXSID701106167
• 1206734-96-4
• Q27136402
• 3-[(2-O-Acetyl-I(2)-D-glucopyranosyl)oxy]-7-(I(2)-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
• 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-acetyl-beta-D-glucopyranoside

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	97.80%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.63%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.60%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.81%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.01%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	92.69%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.36%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.41%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.50%	95.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.34%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.23%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.23%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.59%	94.80%

Plants that contains it

• Delphinium staphisagria

Cross-Links

• PubChem: 52952636
• NPASS: NPC64425
• ChEMBL: CHEMBL1774169