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

Details

• Internal ID: 928bd695-7be5-4299-9cac-419e691d56fd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C=C(O4)C5=CC=C(C=C5)O)CO)O)O)O)(CO)O
• SMILES (Isomeric): C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)C=C(O4)C5=CC=C(C=C5)O)CO)O)O)O)(CO)O
• InChI: InChI=1S/C26H28O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-8,19-25,27-29,31-34H,9-11H2/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
• InChI Key: SGIXWAYRFJGILB-OECJECFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₃
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.15299094 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.60

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	99.71%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	98.27%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.50%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.57%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.82%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.52%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	94.78%	98.35%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.48%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.96%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.56%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.46%	96.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.50%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.81%	97.28%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.34%	95.53%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.54%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.39%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	85.30%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.05%	95.83%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.33%	80.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.54%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.53%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.02%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.76%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.59%	94.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.05%	95.78%

Plants that contains it

• Glycyrrhiza aspera

Cross-Links

• PubChem: 10745199
• LOTUS: LTS0236420
• wikiData: Q105252362