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

Details

• Internal ID: f3f13e33-6c0b-49c8-9f6c-be98c3dc841b
• 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-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)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=C(C=C(C=C6)O)OC)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)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=C(C=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
• InChI: InChI=1S/C53H64O29/c1-24(57)72-22-35-39(63)42(66)44(68)51(76-35)78-46-45(77-37(61)15-10-25-9-14-29(59)31(17-25)71-3)34(21-56)75-52(47(46)79-50-43(67)41(65)38(62)32(19-54)74-50)82-53(23-73-36(60)16-12-26-11-13-28(58)18-30(26)70-2)48(40(64)33(20-55)81-53)80-49(69)27-7-5-4-6-8-27/h4-18,32-35,38-48,50-52,54-56,58-59,62-68H,19-23H2,1-3H3/b15-10+,16-12+/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48+,50+,51+,52-,53+/m1/s1
• InChI Key: JNIFKNHXMVUVDN-BRGCUJIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₆₄O₂₉
• Molecular Weight: 1165.10 g/mol
• Exact Mass: 1164.35332600 g/mol
• Topological Polar Surface Area (TPSA): 431.00 Ų
• XlogP: -1.40

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	99.68%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.40%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.64%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.87%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.58%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.01%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.15%	99.17%
CHEMBL3194	P02766	Transthyretin	92.89%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.48%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	90.15%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	89.46%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.05%	95.50%
CHEMBL4208	P20618	Proteasome component C5	86.09%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.28%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.68%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.48%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.97%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.06%	94.08%
CHEMBL5028	O14672	ADAM10	82.67%	97.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.83%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%

Plants that contains it

• Polygala fallax
• Polygala senega
• Polygala wattersii

Cross-Links

• PubChem: 11968936
• LOTUS: LTS0130724
• wikiData: Q105131921