[(2R,3S,4R,5R,6R)-3-benzoyloxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl benzoate

Details

• Internal ID: d4116a3f-e5f3-4045-98c4-62ea73b15fa2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-benzoyloxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-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)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)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)59-37-31(47)27(18-43)61-42(37,20-44)62-41-35(51)33(49)36(60-39(53)24-11-7-4-8-12-24)28(58-41)19-55-38(52)23-9-5-3-6-10-23/h3-17,21,27-28,30-37,40-41,43-44,46-51H,18-20H2,1-2H3/b16-14+/t21-,27+,28+,30-,31+,32+,33+,34+,35+,36+,37-,40-,41+,42-/m0/s1
• InChI Key: MVWFADQKFNMFBG-DOFXKMCMSA-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	99.53%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.36%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.75%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.90%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.00%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.94%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.00%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.56%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.77%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.66%	95.50%
CHEMBL5028	O14672	ADAM10	87.02%	97.50%
CHEMBL2535	P11166	Glucose transporter	85.52%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.99%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.95%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.65%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.45%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.17%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.74%	91.19%

Plants that contains it

• Polygala fallax

Cross-Links

• PubChem: 163188527
• LOTUS: LTS0203951
• wikiData: Q105173382