[2-[4-[5-Acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: 14145124-c99e-4508-99d5-e589438a3d1c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[4-[5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]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)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
• SMILES (Isomeric): 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)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
• InChI: InChI=1S/C62H76O35/c1-27(66)83-24-39-51(86-29(3)68)53(92-58-48(78)46(76)43(73)36(21-63)87-58)50(80)60(89-39)93-54-52(91-42(72)19-14-31-12-17-34(70)35(20-31)82-4)40(25-84-28(2)67)90-61(55(54)94-59-49(79)47(77)44(74)37(22-64)88-59)97-62(26-85-41(71)18-13-30-10-15-33(69)16-11-30)56(45(75)38(23-65)96-62)95-57(81)32-8-6-5-7-9-32/h5-20,36-40,43-56,58-61,63-65,69-70,73-80H,21-26H2,1-4H3
• InChI Key: RJPARMWPLSCFEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₇₆O₃₅
• Molecular Weight: 1381.20 g/mol
• Exact Mass: 1380.4167141 g/mol
• Topological Polar Surface Area (TPSA): 513.00 Ų
• XlogP: -1.80

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	99.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.23%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.47%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.93%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.91%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.56%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL3194	P02766	Transthyretin	90.37%	90.71%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.24%	89.44%
CHEMBL2581	P07339	Cathepsin D	89.48%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.68%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	86.61%	91.19%
CHEMBL4208	P20618	Proteasome component C5	86.51%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.37%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.26%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.78%	94.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.95%	89.67%
CHEMBL5255	O00206	Toll-like receptor 4	83.49%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.06%	95.83%
CHEMBL2535	P11166	Glucose transporter	81.45%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.31%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.98%	91.07%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.49%	99.23%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 74029845
• LOTUS: LTS0093788
• wikiData: Q105237650