Polygalasaponin XXXI - Moligand™,≥96% , CAS No.79103-90-5

CAS: 79103-90-5 Cat. No.: P649660 Molecular Weight: 1589.67

GRADE & PURITY Moligand™, ≥96%

Synonyms

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((((2S,3R,4S,5R,6R)-3-(((2S,3R,4S,5S,6S)-5-(((2S,3R,4S,5R)-3,5-Dihydroxy-4-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethy

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Polygalasaponin XXXI is an effective adjuvant for intranasal administration of influenza Influenza hemagglutinin (HA) vaccine to protect influenza virus infection.

Specifications

Synonyms

(2S, 3R, 4S, 4aR, 6aR, 6bR, 8aS, 12aS, 14aR, 14bR)-8a-((((2S, 3R, 4S, 5R, 6R)-3-(((2S, 3R, 4S, 5S, 6S)-5-(((2S, 3R, 4S, 5R)-3, 5-Dihydroxy-4-(((2S, 3R, 4S, 5S)-3, 4, 5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2S, 3R, 4R)-3, 4-dihydroxy-4-(hydroxymethy

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

Polygalasaponin XXXI (Onjisaponin F) is an effective adjuvant for intranasal administration of influenza Influenza hemagglutinin (HA) vaccine to protect influenza virus infection.

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChIKey: HDLNHPZHTNFCNP-JJEFWQELSA-N
• INCHI: 1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
• MeSH Entry Terms: onjisaponin F
• Molecular Weight: 1589.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides 12-alpha-hydroxysteroids Fatty acyl glycosides Cinnamic acid esters Coumaric acids and derivatives O-glycosyl compounds Tricarboxylic acids and derivatives Phenoxy compounds Anisoles Methoxybenzenes Styrenes Alkyl aryl ethers Fatty acid esters Oxanes Tetrahydrofurans Tertiary alcohols Enoate esters Secondary alcohols Cyclic alcohols and derivatives Carboxylic acids Oxacyclic compounds Polyols Acetals Primary alcohols Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - 12-hydroxysteroid - 15-hydroxysteroid - Hydroxysteroid - 12-alpha-hydroxysteroid - Steroid - Fatty acyl glycoside - Cinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid ester - Glycosyl compound - O-glycosyl compound - Tricarboxylic acid or derivatives - Anisole - Phenoxy compound - Methoxybenzene - Phenol ether - Styrene - Fatty acid ester - Alkyl aryl ether - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Oxane - Tertiary alcohol - Tetrahydrofuran - Alpha,beta-unsaturated carboxylic ester - Cyclic alcohol - Enoate ester - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Polyol - Oxacycle - Acetal - Ether - Carboxylic acid derivative - Carboxylic acid - Primary alcohol - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• External Descriptors: Dammarenes

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

• Solubility: DMSO : 50 mg/mL (31.45 mM; Need ultrasonic)
• Sensitivity: light sensitive
• Molecular Weight: 1589.700 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 36
• Rotatable Bond Count: 24
• Exact Mass: 1588.69 Da
• Monoisotopic Mass: 1588.69 Da
• Topological Polar Surface Area: 543.000 Ų
• Heavy Atom Count: 111
• Formal Charge: 0
• Complexity: 3260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 36
• 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