[4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-(1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 8f6325cc-dd54-4636-9a5e-aaac22489bed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-(1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)C(OC=C4C(=O)OCC5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O
• SMILES (Isomeric): CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)C(OC=C4C(=O)OCC5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O
• InChI: InChI=1S/C33H42O14/c1-14-3-8-18-20(12-43-31(40)24(14)18)30(39)46-22-9-19-21(13-44-32(41)25(19)15(22)2)29(38)42-11-16-4-6-17(7-5-16)45-33-28(37)27(36)26(35)23(10-34)47-33/h4-7,12-15,18-19,22-28,31-37,40-41H,3,8-11H2,1-2H3
• InChI Key: QZLJTAOWGKBWOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₄
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.25745601 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 1.60

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	98.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.07%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.29%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	94.43%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	93.22%	94.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.71%	97.53%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.63%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.20%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.65%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.96%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.52%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.15%	90.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.85%	85.00%
CHEMBL4208	P20618	Proteasome component C5	84.84%	90.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.32%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.21%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.20%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.35%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.73%	94.73%

Plants that contains it

• Viburnum urceolatum

Cross-Links

• PubChem: 163092182
• LOTUS: LTS0191449
• wikiData: Q105232151