[6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[3-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl benzoate

Details

• Internal ID: fd1526ef-8eaf-40a1-a6f2-42a9bd967e74
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[3-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl benzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O
• InChI: InChI=1S/C42H48O20/c1-21-30(46)32(48)34(50)40(56-21)57-25-15-13-22(17-26(25)54-2)14-16-29(45)59-36-28(19-55-38(52)23-9-5-3-6-10-23)58-41(35(51)33(36)49)62-42(20-44)37(31(47)27(18-43)61-42)60-39(53)24-11-7-4-8-12-24/h3-17,21,27-28,30-37,40-41,43-44,46-51H,18-20H2,1-2H3
• InChI Key: APIWWXSYSKBFML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈O₂₀
• Molecular Weight: 872.80 g/mol
• Exact Mass: 872.27389392 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 0.50

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	99.66%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.36%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.76%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.46%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	95.48%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.10%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.95%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.00%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.89%	94.73%
CHEMBL5028	O14672	ADAM10	87.25%	97.50%
CHEMBL4208	P20618	Proteasome component C5	86.82%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.36%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.52%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.19%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.95%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.91%	91.07%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.27%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.17%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.52%	97.09%

Plants that contains it

• Polygala reinii

Cross-Links

• PubChem: 73157271
• LOTUS: LTS0113735
• wikiData: Q104916332