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

Details

• Internal ID: 285f6f51-a41c-4d09-a03c-66c27d49a944
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,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-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-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)O)OC)CO)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)O)OC)CO)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/C59H74O34/c1-25(64)81-23-37-49(88-55-46(75)43(72)40(69)33(19-60)83-55)45(74)48(77)57(86-37)89-51-50(87-39(68)16-12-27-10-14-30(66)32(18-27)80-3)36(22-63)85-58(52(51)90-56-47(76)44(73)41(70)34(20-61)84-56)93-59(24-82-38(67)15-11-26-9-13-29(65)31(17-26)79-2)53(42(71)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-63,65-66,69-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55+,56+,57-,58-,59+/m1/s1
• InChI Key: AFYWJBQCDLRBHB-DYAORROOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₇₄O₃₄
• Molecular Weight: 1327.20 g/mol
• Exact Mass: 1326.4061494 g/mol
• Topological Polar Surface Area (TPSA): 510.00 Ų
• XlogP: -3.00

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	99.47%	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%
CHEMBL1951	P21397	Monoamine oxidase A	97.48%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.17%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.30%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	89.23%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.61%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL3194	P02766	Transthyretin	87.58%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.03%	90.00%
CHEMBL5028	O14672	ADAM10	86.70%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.41%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.51%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.47%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.46%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.25%	90.17%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 6325997
• LOTUS: LTS0069039
• wikiData: Q105095056