Leonuride - 10mM in DMSO , CAS No.52949-83-4

CAS: 52949-83-4 Cat. No.: L424537 Fórmula: C₁₅H₂₄O₉ Peso molecular: 348.35 Número CE: 111-882-2 PubChem CID: 6325127

GRADE & PURITY 10mM in DMSO

Synonyms

.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL | MFCD28902296 | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydr

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

Leonuride (Ajugol), an active alkaloid that is extracted from Traditional Chinese Medicine Herba leonuri, is a terpene glycoside that can be used for some gynecological disease.

Specifications

Sinónimos

.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL | MFCD28902296 | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydr

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Leonuride (Ajugol), an active alkaloid that is extracted from Traditional Chinese Medicine Herba leonuri, is a terpene glycoside that can be used for some gynecological disease.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Propriedades do produto

• ALogP: -2.886
• Contagem HBD: 5
• Ligação rotativa: 3

Nomes e identificadores

• Pubchem Sid: 528773726
• Sorrisos canónicos: CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: VELYAQRXBJLJAK-XKKWFBPMSA-N
• INCHI: 1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
• SMILES isoméricas: C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• PubChem CID: 6325127
• Peso molecular: 348.35

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 Iridoids and derivatives Bicyclic monoterpenoids Oxanes Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• 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 - Tertiary alcohol - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - 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)

HT-29 (80576 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 69
• DMSO (mM) Solubilidade máxima: 198.07911486539
• Peso molecular: 348.340 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 348.142 Da
• Monoisotopic Mass: 348.142 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 486.000
• 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