Jionoside A1 - Moligand™, ≥98% , CAS No.120444-60-2

CAS: 120444-60-2 Cat. No.: J664402 Formula: C₃₆H₄₈O₂₀ Molecular Weight: 800.75

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Jionoside A1 isolated from Radix Rehmanniae Praeparata displays dose dependent immune-enhancement activity and possesses moderate protective activities on H2O2-treated SH-SY5Y cells.

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

IUPAC Name

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

InChIKey

UAPZTGRENZINFN-WEDRDYHSSA-N

INCHI

1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-3-6-18(38)20(40)11-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-4-7-19(39)21(12-16)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Molecular Weight

800.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligosaccharides
• Alternative Parents: Cinnamic acid esters Coumaric acids and derivatives O-glycosyl compounds Tyrosols and derivatives Methoxyphenols Anisoles Catechols Styrenes Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Fatty acid esters 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Enoate esters Secondary alcohols Monocarboxylic acids and derivatives Acetals Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oligosaccharide - Cinnamic acid ester - Hydroxycinnamic acid or derivatives - Cinnamic acid or derivatives - Coumaric acid or derivatives - O-glycosyl compound - Glycosyl compound - Methoxyphenol - Tyrosol derivative - Phenol ether - Phenoxy compound - Styrene - Anisole - Catechol - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Oxane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture and light sensitive
• Molecular Weight: 800.800 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 15
• Exact Mass: 800.274 Da
• Monoisotopic Mass: 800.274 Da
• Topological Polar Surface Area: 313.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1