Timosaponin A-Ⅲ - analytical standard, Moligand™, ≥98% , CAS No.41059-79-4

CAS: 41059-79-4 Cat. No.: T107815 Peso molecular: 740.92 Número EC: 683-217-9 PubChem CID: 71306914

GRADE & PURITY Analytical standard, Moligand™, ≥98%

Synonyms

Xilingsaponin A | AneMarsaponin A3 | Q-100466 | Timosaponin A3 | AKOS025311534 | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Timosaponin AIII could inhibit acetylcholinesterase (AChE) activity, with an IC50 of 35.4 μM.

Specifications

Sinónimos

Xilingsaponin A | AneMarsaponin A3 | Q-100466 | Timosaponin A3 | AKOS025311534 | (2S, 3R, 4S, 5S, 6R)-2-[(2R, 3R, 4S, 5R, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-2-[(1R, 2S, 4S, 6R, 7S, 8R, 9S, 12S, 13S, 16S, 18R)-5', 7, 9, 13-tetramethylspiro[5-oxapentacyclo[10.8.0.02, 9.04, 8.013

Especificaciones y pureza

analytical standard, Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Analytical standard, Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: MMTWXUQMLQGAPC-HRSJJQGESA-N
• INCHI: 1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
• Isómeros SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C
• PubChem CID: 71306914
• Peso molecular: 740.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Triterpenoids Spirostanes and derivatives O-glycosyl compounds Disaccharides Ketals Oxanes Tetrahydrofurans Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Triterpenoid - Spirostane skeleton - O-glycosyl compound - Glycosyl compound - Disaccharide - Ketal - Oxane - Tetrahydrofuran - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
• 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

Propiedades químicas y físicas

• Peso molecular: 740.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 740.435 Da
• Monoisotopic Mass: 740.435 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 21
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1