[(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: 5e6ac851-fd0f-4cca-9f7f-cef491766a5b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=CC=C4)CO)O)O)OC(=O)C=CC5=CC=C(C=C5)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O
• InChI: InChI=1S/C38H46O20/c1-19(42)51-17-25-33(54-26(44)13-10-21-7-11-22(43)12-8-21)30(48)32(50)37(53-25)58-38(18-41)35(55-27(45)14-9-20-5-3-2-4-6-20)34(24(16-40)57-38)56-36-31(49)29(47)28(46)23(15-39)52-36/h2-14,23-25,28-37,39-41,43,46-50H,15-18H2,1H3/b13-10+,14-9+/t23-,24-,25-,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+/m1/s1
• InChI Key: JIOQDQDNXQUKFA-PJORBCKYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₆O₂₀
• Molecular Weight: 822.80 g/mol
• Exact Mass: 822.25824385 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: -1.60

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	99.16%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.99%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.42%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	95.10%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.38%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.01%	94.08%
CHEMBL1951	P21397	Monoamine oxidase A	91.57%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.85%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.58%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.72%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.10%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.78%	89.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.59%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.90%	95.93%

Plants that contains it

• Polygala myrtifolia

Cross-Links

• PubChem: 11018269
• LOTUS: LTS0077495
• wikiData: Q105129233