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

Details

• Internal ID: e5041b1e-2a6e-4fc1-abf4-9cf0e9a8fadd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)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-2-[[(E)-3-(3-hydroxy-4-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=CC(=C(C=C6)OC)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)OC8C(C(C(C(O8)CO)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)OC)O)COC(=O)C)OC(=O)/C=C\C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-10-14-31(67)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-11-15-33(81-3)32(68)18-28)55(44(73)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12+,17-13-/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1
• InChI Key: WFTPLBNFVSTVQL-JCUBGTOPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₇₆O₃₅
• Molecular Weight: 1369.20 g/mol
• Exact Mass: 1368.4167141 g/mol
• Topological Polar Surface Area (TPSA): 516.00 Ų
• XlogP: -2.40

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
CHEMBL1951	P21397	Monoamine oxidase A	99.36%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.24%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.19%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.03%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.69%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.60%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.52%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL3194	P02766	Transthyretin	89.26%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.33%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	87.58%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.62%	90.00%
CHEMBL5028	O14672	ADAM10	86.27%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.41%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.90%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.52%	90.17%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 162972893
• LOTUS: LTS0058787
• wikiData: Q105304199