3-[(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-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: c71f008a-812b-4bca-8ed4-b554bbbbad22
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(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-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)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(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C32H38O21/c33-6-16-20(40)23(43)26(46)31(50-16)49-14-2-1-9(3-11(14)36)27-28(22(42)18-12(37)4-10(35)5-15(18)48-27)52-32-29(24(44)21(41)17(7-34)51-32)53-30-25(45)19(39)13(38)8-47-30/h1-5,13,16-17,19-21,23-26,29-41,43-46H,6-8H2/t13-,16-,17-,19+,20-,21-,23+,24+,25-,26-,29-,30+,31-,32+/m1/s1
• InChI Key: MJVZRKIMYKVPBR-JYVKGLRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₂₁
• Molecular Weight: 758.60 g/mol
• Exact Mass: 758.19055822 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -3.00

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	99.06%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.51%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.54%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.53%	91.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.48%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.95%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.22%	95.64%
CHEMBL1937	Q92769	Histone deacetylase 2	89.17%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL3194	P02766	Transthyretin	87.46%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.93%	86.92%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.41%	95.53%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.15%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.94%	95.83%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.62%	83.57%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.94%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.83%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.22%	80.33%

Plants that contains it

• Aesculus hippocastanum

Cross-Links

• PubChem: 162923293
• LOTUS: LTS0056564
• wikiData: Q105165694