Isoastragaloside I - Moligand™,≥98% , CAS No.84676-88-0

CAS: 84676-88-0 Cat. No.: I664384 Molecular Weight: 869.04

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Isoastragaloside I is a natural compound from the medicinal herb Radix Astragali; possesses the activity of elevating adiponectin production.

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

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: CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C
• IUPAC Name: [(3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
• InChIKey: HVPKALQHGQMJER-XOUPSZAESA-N
• INCHI: 1S/C45H72O16/c1-21(47)56-26-19-55-38(34(31(26)51)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-37-33(53)32(52)30(50)25(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1
• Isomeric SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C
• Molecular Weight: 869.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroidal glycosides
        • Level5 Steroidal saponins
          • Level6 Cucurbitacin glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Steroidal saponins
• Direct Parent: Cucurbitacin glycosides
• Alternative Parents: Triterpene saponins Triterpenoids Cycloartanols and derivatives 16-beta-hydroxysteroids O-glycosyl compounds Oxanes Monosaccharides Dicarboxylic acids and derivatives Tetrahydrofurans Tertiary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cucurbitacin glycoside skeleton - Triterpene saponin - Triterpene glycoside - Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Triterpenoid - Cycloartane-skeleton - 16-hydroxysteroid - 16-beta-hydroxysteroid - Hydroxysteroid - Glycosyl compound - O-glycosyl compound - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Cyclic alcohol - Tetrahydrofuran - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Oxacycle - Acetal - Organoheterocyclic compound - Dialkyl ether - Ether - Primary alcohol - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
• 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 sensitive
• Molecular Weight: 869.000 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 11
• Exact Mass: 868.482 Da
• Monoisotopic Mass: 868.482 Da
• Topological Polar Surface Area: 240.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 21
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1