Aucubina - standard analitico, ≥98% , CAS No.479-98-1

CAS: 479-98-1 Cat. No.: A117980 Formula: C₁₅H₂₂O₉ Peso molecolare: 346.33 Beilstein Registry Number: 50340 Numero EC: 207-540-8

GRADE & PURITY Analytical standard, ≥98%

Synonyms

(2S,3R,4S,5S,6R)-2-((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | MFCD19229999 | NCGC00169833-01 | UNII-2G52GS8UML | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hy

Storage

Conservare a 2-8°C

Shipped In

Ghiaccio umido

Specifications

Sinonimi

(2S,3R,4S,5S,6R)-2-((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | MFCD19229999 | NCGC00169833-01 | UNII-2G52GS8UML | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hy

Specifiche e purezza

standard analitico, ≥98%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C

Spedito in

Ghiaccio umido

Grado

Standard analitico

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528772222
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528772222
• Sorrisi canonici: C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: RJWJHRPNHPHBRN-FKVJWERZSA-N
• INCHI: 1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
• Isomeri SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• WGK Germania: 3
• Peso molecolare: 346.33
• Beilstein: 50340
• Reaxy-Rn: 57087796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57087796&ln=

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 Secondary alcohols 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 - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Primary alcohol - 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: Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids

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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 346.330 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 346.126 Da
• Monoisotopic Mass: 346.126 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 507.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

Riferimenti

1. Duan Cong-Jia, Zhang Ying, Yu Lian, Chang Yuan-Hang, Xu Jian, Yue Gan-Lu, Han Xu, Wang Chen-Lu, Fu Yu-Jie.  (2023)  The simultaneous extraction and separation of hydrophobic and hydrophilic phytochemicals from Eucommia ulmoides seeds with green solvent CPME system.  CHEMICAL PAPERS,  77  (9): (5357-5369).  [PMID:] [10.1007/s11696-023-02868-3]