Polyphyllin A - analytical standard, ≥98% , CAS No.50773-41-6

CAS: 50773-41-6 Cat. No.: P115737 Summenformel: C₄₄H₇₀O₁₆ Molekulargewicht: 855.02

GRADE & PURITY Analytical standard, ≥98%

Synonyms

polyphyllin D | diosgenyl α-L-rhamnopyranosyl-(1–2)-[β-L-ara-binofuranosyl-(1–4)-β-D-glucopyranoside] | polyphyllin I

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyme

polyphyllin D | diosgenyl α-L-rhamnopyranosyl-(1–2)-[β-L-ara-binofuranosyl-(1–4)-β-D-glucopyranoside] | polyphyllin I

Spezifikationen & Reinheit

analytical standard, ≥98%

Storage

Store at 2-8°C,Protected from light

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

528776036

Kanonisches Lächeln

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

InChIKey

LRRDDWMXYOSKIC-IPKCVOQPSA-N

INCHI

1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1

Isomere SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1

Molekulargewicht

855.02

Reaxy-Rn

39398473

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39398473&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Triterpenoids Spirostanes and derivatives Oligosaccharides Delta-5-steroids O-glycosyl compounds Ketals Oxanes Tetrahydrofurans Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Triterpenoid - Spirostane skeleton - Oligosaccharide - Delta-5-steroid - Glycosyl compound - O-glycosyl compound - Ketal - Oxane - Tetrahydrofuran - Secondary alcohol - Oxacycle - Polyol - Acetal - Organoheterocyclic compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Beschreibung: 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

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NCI-H1299 (3248 Activities)

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HepG2 (196354 Activities)

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NCI-H460 (60772 Activities)

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NCI-H520 (551 Activities)

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NCI-H446 (443 Activities)

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MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)

Discover Target: MAPK3

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MAPK13 Tchem MAP kinase p38 (1586 Activities)

Discover Target: MAPK13

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 855.000 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 854.466 Da
• Monoisotopic Mass: 854.466 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 25
• 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