[2-[6-(Acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-hydroxyphenyl)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: 6c073e25-3ba8-4f87-a545-b6919f0f3ec9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-hydroxyphenyl)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)O)OC8C(C(C(C(O8)CO)O)O)O)O
• 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)O)OC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C59H72O33/c1-26(63)79-23-36-42(71)50(87-55-46(75)44(73)40(69)33(20-60)82-55)48(77)57(84-36)88-51-49(86-39(68)19-13-29-10-16-32(66)17-11-29)37(24-80-27(2)64)85-58(52(51)89-56-47(76)45(74)41(70)34(21-61)83-56)92-59(25-81-38(67)18-12-28-8-14-31(65)15-9-28)53(43(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-62,65-66,69-77H,20-25H2,1-2H3
• InChI Key: IMBDWRYPYUQSAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₇₂O₃₃
• Molecular Weight: 1309.20 g/mol
• Exact Mass: 1308.3955847 g/mol
• Topological Polar Surface Area (TPSA): 498.00 Ų
• XlogP: -2.30

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.81%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.52%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.92%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.36%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.73%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.21%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.13%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.04%	89.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL5028	O14672	ADAM10	82.87%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.79%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.42%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.38%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.94%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.87%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.85%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.29%	95.83%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.25%	88.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 85092354
• LOTUS: LTS0078605
• wikiData: Q104399450