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

Details

• Internal ID: ae8b0afb-a807-4f50-853b-71b575b58498
• 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-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-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)O)OC)CO)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)OC)CO)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/C61H76O35/c1-26(66)83-24-39-51(85-27(2)67)52(91-57-47(77)45(75)42(72)35(20-62)86-57)49(79)59(89-39)92-53-50(90-41(71)17-13-29-11-15-32(69)34(19-29)82-4)38(23-65)88-60(54(53)93-58-48(78)46(76)43(73)36(21-63)87-58)96-61(25-84-40(70)16-12-28-10-14-31(68)33(18-28)81-3)55(44(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-65,68-69,72-79H,20-25H2,1-4H3
• InChI Key: YNJSWWOZTTVMBE-UHFFFAOYSA-N
• Popularity: 0 references 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.48%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.16%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.97%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.79%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	97.31%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.57%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.85%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.81%	83.00%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.35%	95.50%
CHEMBL3194	P02766	Transthyretin	86.24%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.29%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.99%	94.08%
CHEMBL5028	O14672	ADAM10	84.97%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.18%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.78%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.09%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	81.00%	92.50%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 74029854
• LOTUS: LTS0144096
• wikiData: Q105350974