3-[[(2S,3R,4S,6S)-6-[3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 56d667ea-c7a4-4648-9032-68ed6c0c20ec
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 3-[[(2S,3R,4S,6S)-6-[3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O[C@H]4C([C@H]([C@@H]([C@@H](O4)COC(=O)CC(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C36H42O24/c37-8-19-24(45)27(48)29(50)34(57-19)56-17-2-1-11(3-15(17)40)32-16(41)6-13-14(39)4-12(5-18(13)55-32)54-36-31(52)33(26(47)21(59-36)10-53-23(44)7-22(42)43)60-35-30(51)28(49)25(46)20(9-38)58-35/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21+,24-,25-,26-,27+,28+,29+,30-,31?,33+,34-,35+,36-/m1/s1
• InChI Key: QGCHIWXFUJCTJP-NVKCZQQHSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₃O₂₄+
• Molecular Weight: 859.70 g/mol
• Exact Mass: 859.21442723 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: 0.00

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	97.41%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.18%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.69%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.60%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.86%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.45%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.58%	86.92%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.39%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.35%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.57%	95.83%
CHEMBL220	P22303	Acetylcholinesterase	84.15%	94.45%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.75%	83.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.23%	95.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.86%	94.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.45%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.37%	97.09%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 163185797
• LOTUS: LTS0073344
• wikiData: Q105219925