[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 22b3ba30-7217-4ce9-950d-c98c79a353d5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
• InChI: InChI=1S/C33H28O18/c34-15-3-1-12(2-4-15)25(41)24-17(36)9-16(35)10-22(24)49-33-30(51-32(47)14-7-20(39)27(43)21(40)8-14)29(45)28(44)23(50-33)11-48-31(46)13-5-18(37)26(42)19(38)6-13/h1-10,23,28-30,33-40,42-45H,11H2/t23-,28-,29+,30-,33-/m1/s1
• InChI Key: RPRWXKLUGGAFSX-IOHNVJROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₈O₁₈
• Molecular Weight: 712.60 g/mol
• Exact Mass: 712.12756404 g/mol
• Topological Polar Surface Area (TPSA): 311.00 Ų
• XlogP: 2.40

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
CHEMBL3194	P02766	Transthyretin	98.42%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.09%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.47%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.40%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.60%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.41%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.33%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.63%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	90.99%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.88%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.88%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.67%	85.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.29%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.44%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.35%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.15%	95.89%
CHEMBL3891	P07384	Calpain 1	82.42%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.24%	95.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.71%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.32%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.17%	98.95%

Plants that contains it

• Planchonella obovata

Cross-Links

• PubChem: 46193039
• LOTUS: LTS0076064
• wikiData: Q105242996