8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Details

• Internal ID: b2eb8a48-033e-4fa0-a547-720ac68f1a00
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides
• IUPAC Name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O
• InChI: InChI=1S/C27H30O16/c1-38-16-4-9(2-3-10(16)29)15-6-12(31)18-11(30)5-13(32)23(24(18)40-15)42-27-25(21(36)20(35)17(7-28)41-27)43-26-22(37)19(34)14(33)8-39-26/h2-6,14,17,19-22,25-30,32-37H,7-8H2,1H3/t14-,17-,19+,20-,21+,22-,25-,26+,27+/m1/s1
• InChI Key: ISXRSZPPLDTZOH-HXVZOAIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.15338487 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -1.00

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	99.51%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.39%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.87%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.41%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.09%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.74%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.12%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.38%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.94%	95.83%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.09%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.28%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.80%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.79%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.67%	97.28%

Plants that contains it

• Setaria italica

Cross-Links

• PubChem: 163014323
• LOTUS: LTS0236387
• wikiData: Q105119888