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-hydroxyphenyl)chromen-4-one

Details

• Internal ID: 821c8ce9-8cba-4d32-85d1-6aa38c533513
• 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-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C26H28O15/c27-7-16-19(34)20(35)24(41-25-21(36)18(33)14(32)8-37-25)26(39-16)40-22-13(31)5-11(29)17-12(30)6-15(38-23(17)22)9-1-3-10(28)4-2-9/h1-6,14,16,18-21,24-29,31-36H,7-8H2/t14-,16-,18+,19-,20+,21-,24-,25+,26+/m1/s1
• InChI Key: VPFZYCNBWXGXHL-JXYLQRTFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₅
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14282018 g/mol
• Topological Polar Surface Area (TPSA): 245.00 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	99.57%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.47%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.94%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.41%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.88%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.74%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.26%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.88%	86.92%
CHEMBL242	Q92731	Estrogen receptor beta	90.55%	98.35%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.31%	83.57%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.60%	95.83%
CHEMBL3194	P02766	Transthyretin	84.95%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.13%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	84.12%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.01%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.90%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.38%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.08%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.91%	96.21%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	81.88%	89.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.73%	91.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.59%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%

Plants that contains it

• Setaria italica

Cross-Links

• PubChem: 162995270
• LOTUS: LTS0255490
• wikiData: Q105290767