Albiflorin - 10mM in DMSO , CAS No.39011-90-0

CAS: 39011-90-0 Cat. No.: A580293 Summenformel: C₂₃H₂₈O₁₁ Molekulargewicht: 480.46

GRADE & PURITY 10mM in DMSO

Synonyms

BRD-K76724902-001-01-6 | C17457 | [(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate | AS-75074 | 7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosylo

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyme

BRD-K76724902-001-01-6 | C17457 | [(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate | AS-75074 | 7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosylo

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Namen und Kennungen

• Pubchem Sid: 528775095
• Kanonisches Lächeln: CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• IUPAC Name: [(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
• InChIKey: QQUHMASGPODSIW-ICECTASOSA-N
• INCHI: 1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
• Isomere SMILES: C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• WGK Deutschland: 3
• Molekulargewicht: 480.46
• Reaxy-Rn: 37857350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37857350&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Terpene lactones Hexoses O-glycosyl compounds Bicyclic monoterpenoids Benzoic acid esters Aromatic monoterpenoids Benzoyl derivatives Oxepanes Dicarboxylic acids and derivatives Gamma butyrolactones Oxanes Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Acetals Polyols Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Terpene lactone - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Aromatic monoterpenoid - Benzoate ester - Pinane monoterpenoid - Nopinane monoterpenoid - Monoterpenoid - Benzoic acid or derivatives - Benzoyl - Caprolactone - Oxepane - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Gamma butyrolactone - Monosaccharide - Oxane - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Lactone - Carboxylic acid ester - Polyol - Acetal - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Alcohol - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: ≥48 mg/mL in DMSO; insoluble in H2O; ≥56 mg/mL in EtOH；
• Molekulargewicht: 480.500 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 480.163 Da
• Monoisotopic Mass: 480.163 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 830.000
• 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

Referenzen

1. Tingyu Wen, Guang Xin, Qilong Zhou, Tao Wang, Xiuxian Yu, Yanceng Li, Shiyi Li, Ying Zhang, Kun Zhang, Ting Liu, Beiwei Zhu, Wen Huang.  (2024)  Investigation into the Potential Mechanism of Radix Paeoniae Rubra Against Ischemic Stroke Based on Network Pharmacology.  Nutrients,  16  (24): (4409).  [PMID:39771032] [10.3390/nu16244409]