Leonuride - ≥98% , CAS No.52949-83-4

CAS: 52949-83-4 Cat. No.: L414339 Formula: C₁₅H₂₄O₉ Peso molecolare: 348.35 Numero EC: 111-882-2 PubChem CID: 6325127

GRADE & PURITY ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

Panoramica

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

Sinonimi

.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

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

• ALogP: -2.886
• Conteggio HBD: 5
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 504764037
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764037
• Sorrisi canonici: 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
• Isomeri SMILES: 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 molecolare: 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
• Descrizione: 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

Obiettivi associati (umani)

HT-29 (80576 Activities)

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

A549 (127892 Activities)

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

HepG2 (196354 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 69 mg/mL (198.07 mM)
• DMSO (mg/mL) Solubilità massima: 69
• DMSO (mM) Solubilità massima: 198.07911486539
• Peso molecolare: 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