[(2R,3S,4S,5R,6S)-6-[4-[(3,4-dihydroxybenzoyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 37ddecd1-20f7-4147-a8eb-2264188eaf15
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4-[(3,4-dihydroxybenzoyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
• InChI: InChI=1S/C27H26O14/c28-16-6-3-13(7-17(16)29)25(36)38-10-12-1-4-15(5-2-12)40-27-24(35)23(34)22(33)20(41-27)11-39-26(37)14-8-18(30)21(32)19(31)9-14/h1-9,20,22-24,27-35H,10-11H2/t20-,22-,23+,24-,27-/m1/s1
• InChI Key: OPHFAKQJRDLXKV-UFOFBUIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₁₄
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.13225550 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.00

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	99.51%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.60%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.93%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.74%	85.31%
CHEMBL3194	P02766	Transthyretin	93.87%	90.71%
CHEMBL4208	P20618	Proteasome component C5	91.60%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.00%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.48%	83.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.27%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	87.83%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.23%	85.00%
CHEMBL220	P22303	Acetylcholinesterase	87.15%	94.45%
CHEMBL3891	P07384	Calpain 1	87.14%	93.04%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.05%	95.64%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.56%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.03%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.32%	83.57%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.31%	94.42%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.14%	96.69%

Plants that contains it

• Amburana cearensis

Cross-Links

• PubChem: 162918643
• LOTUS: LTS0132099
• wikiData: Q105196235