4-O-[[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

Details

• Internal ID: 651f4e27-3606-4934-8d3e-609738caac25
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 4-O-[[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
• SMILES (Canonical): CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C46H66O28/c1-18(2)11-46(74-44-36(60)33(57)29(53)25(14-49)72-44,45(64)66-17-20-5-9-21(10-6-20)67-41-34(58)31(55)27(51)23(12-47)69-41)39(62)40(63)65-16-19-3-7-22(8-4-19)68-43-37(61)38(30(54)26(15-50)71-43)73-42-35(59)32(56)28(52)24(13-48)70-42/h3-10,18,23-39,41-44,47-62H,11-17H2,1-2H3
• InChI Key: ZPRJSDKYANLFJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₆O₂₈
• Molecular Weight: 1067.00 g/mol
• Exact Mass: 1066.37406144 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -4.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.29%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.66%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.94%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	88.43%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	86.64%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.53%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.05%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.08%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.24%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.07%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.94%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.88%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.82%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.96%	89.67%

Plants that contains it

• Gymnadenia conopsea

Cross-Links

• PubChem: 74342636
• LOTUS: LTS0080615
• wikiData: Q105381143