Aloenin - analytical standard, ≥99% , CAS No.38412-46-3

CAS: 38412-46-3 Cat. No.: A115706 Molecular Weight: 410.37 EC Number: 609-550-1

GRADE & PURITY Analytical standard, ≥99%

Synonyms

DTXCID50114242 | A831563 | HY-N0495 | MS-27064 | 6-[4-hydroxy-2-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-methoxy-2-pyranone | BRD-K20250782-001-01-4 | AC-34455 | Aloenin A, analytical standard | UNII-AN96CW6CSU

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXCID50114242 | A831563 | HY-N0495 | MS-27064 | 6-[4-hydroxy-2-methyl-6-[[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-methoxy-2-pyranone | BRD-K20250782-001-01-4 | AC-34455 | Aloenin A, analytical standard | UNII-AN96CW6CSU

Specifications & Purity

analytical standard, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O
• IUPAC Name: 6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
• InChIKey: KFJNVVJUICKJEQ-LQDZTQBFSA-N
• INCHI: 1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1
• Isomeric SMILES: CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
• Molecular Weight: 410.37
• Reaxy-Rn: 1358478
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1358478&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Meta cresols Phenol ethers Phenoxy compounds Alkyl aryl ethers Toluenes Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous esters Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Acetals Polyols Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Phenol ether - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Toluene - Monocyclic benzene moiety - Oxane - Monosaccharide - Benzenoid - Pyran - Vinylogous ester - Heteroaromatic compound - Lactone - Secondary alcohol - Acetal - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Organic oxide - Primary alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

Chemical and Physical Properties

• Molecular Weight: 410.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 410.121 Da
• Monoisotopic Mass: 410.121 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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