Shanzhiside methyl ester - ≥98% , CAS No.64421-28-9

CAS: 64421-28-9 Cat. No.: S414383 Fórmula: C₁₇H₂₆O₁₁ Peso molecular: 406.38 PubChem CID: 13892722

GRADE & PURITY ≥98%

Synonyms

methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Shanzhiside methyl ester Shanzhiside methylester is a principle effective iridoid glycoside of L. rotata and serves as a small molecule Glukagon-like peptide-1 (GLP-1) receptor agonist.

Specifications

Sinónimos

methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Shanzhiside methylester is a principle effective iridoid glycoside of L. rotata and serves as a small molecule Glukagon-like peptide-1 (GLP-1) receptor agonist.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

• ALogP: -3.07
• Contagem HBD: 5
• Ligação rotativa: 5

Nomes e identificadores

• Pubchem Sid: 504767527
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767527
• Sorrisos canónicos: CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
• IUPAC Name: methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• InChIKey: KKSYAZCUYVRKML-IRDZEPHTSA-N
• INCHI: 1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
• SMILES isoméricas: C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• PubChem CID: 13892722
• Peso molecular: 406.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Bicyclic monoterpenoids Iridoids and derivatives Oxanes Vinylogous esters Enoate esters Tertiary alcohols Methyl esters Cyclic alcohols and derivatives Secondary alcohols Monocarboxylic acids and derivatives Acetals Oxacyclic compounds Polyols Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Hexose monosaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - Monosaccharide - Oxane - Cyclic alcohol - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Methyl ester - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Acetal - Polyol - Carboxylic acid derivative - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary alcohol - Carbonyl group - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• 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

Alvos associados (humanos)

MDA-MB-231 (73002 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Hepatitis C virus (23859 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 81 mg/mL (199.32 mM)
• DMSO (mg/mL) Solubilidade máxima: 81
• DMSO (mM) Solubilidade máxima: 199.319979288439
• Peso molecular: 406.400 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 406.148 Da
• Monoisotopic Mass: 406.148 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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