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

Details

• Internal ID: 15dea0e8-e240-49fe-be2d-3976b15e4fff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-[(E)-3-[4-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-benzoyloxy-4,5-dihydroxyoxan-2-yl]methyl benzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(C(OC3(CO)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)OC(=O)C)OC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/C(=O)O[C@H]3[C@@H]([C@H](O[C@@]3(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C50H60O26/c1-23-34(56)42(74-47-39(61)37(59)35(57)30(19-51)70-47)43(68-24(2)54)49(67-23)69-28-16-14-25(18-29(28)65-3)15-17-33(55)72-44-36(58)31(20-52)75-50(44,22-53)76-48-40(62)38(60)41(73-46(64)27-12-8-5-9-13-27)32(71-48)21-66-45(63)26-10-6-4-7-11-26/h4-18,23,30-32,34-44,47-49,51-53,56-62H,19-22H2,1-3H3/b17-15+/t23-,30+,31+,32+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,47-,48+,49-,50-/m0/s1
• InChI Key: ARMVYDQAOZQHJB-LQEMJMRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₆₀O₂₆
• Molecular Weight: 1077.00 g/mol
• Exact Mass: 1076.33728201 g/mol
• Topological Polar Surface Area (TPSA): 381.00 Ų
• XlogP: -0.60

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	99.59%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.47%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.63%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.13%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.86%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.01%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.02%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.94%	95.50%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.31%	90.17%
CHEMBL4208	P20618	Proteasome component C5	86.71%	90.00%
CHEMBL5028	O14672	ADAM10	85.78%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.78%	95.83%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.42%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.48%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.48%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.32%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.35%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.95%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

Plants that contains it

• Polygala fallax

Cross-Links

• PubChem: 101707479
• LOTUS: LTS0232368
• wikiData: Q104917432