[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: bca3c220-e93b-40bb-ad93-67c55854ed51
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O
• InChI: InChI=1S/C51H60O27/c1-24(55)68-22-33-37(61)40(64)42(66)49(72-33)74-44-43(73-35(59)18-12-26-9-15-29(57)16-10-26)32(21-54)71-50(45(44)75-48-41(65)39(63)36(60)30(19-52)70-48)78-51(23-69-34(58)17-11-25-7-13-28(56)14-8-25)46(38(62)31(20-53)77-51)76-47(67)27-5-3-2-4-6-27/h2-18,30-33,36-46,48-50,52-54,56-57,60-66H,19-23H2,1H3/b17-11+,18-12+/t30-,31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,48+,49+,50-,51+/m1/s1
• InChI Key: REEHLPRAHRYJDD-OFXXNLKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₀O₂₇
• Molecular Weight: 1105.00 g/mol
• Exact Mass: 1104.33219663 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -1.30

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.33%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.23%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.92%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.45%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.23%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.10%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.16%	89.44%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.70%	83.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.19%	89.67%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	83.59%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.17%	95.50%
CHEMBL5028	O14672	ADAM10	82.87%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.09%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.96%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.53%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Polygala fallax
• Polygala wattersii

Cross-Links

• PubChem: 101707480
• LOTUS: LTS0237127
• wikiData: Q105234691