Curculigoside - analytical standard, Moligand™ , CAS No.85643-19-2

CAS: 85643-19-2 Cat. No.: C399228 분자식: C₂₂H₂₆O₁₁ 분자량: 466.44

GRADE & PURITY Analytical standard, Moligand™

Synonyms

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl2,6-dimethoxybenzoate | A6S7X76UM5 | beta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl | s5457 | HY-N0705 | C3504 | beta-D-Glucopyranosi

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl2,6-dimethoxybenzoate | A6S7X76UM5 | beta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl | s5457 | HY-N0705 | C3504 | beta-D-Glucopyranosi

사양 및 순도

analytical standard, Moligand™

보관 조건

Room temperature

배송

Normal

등급

Moligand™, 분석 표준물질

작업 유형

INHIBITOR

이름과 식별자

• Pubchem Sid: 528769914
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528769914
• 정식 스마일: COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O
• IUPAC Name: [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate
• InChIKey: SJJRKHVKAXVFJQ-QKYBYQKWSA-N
• INCHI: 1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
• 이성체 SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• 분자량: 466.44
• Reaxy-Rn: 25642989
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25642989&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-methoxybenzoic acids and derivatives O-glycosyl compounds Benzoic acid esters Dimethoxybenzenes Benzyloxycarbonyls 4-alkoxyphenols Phenoxy compounds Anisoles Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Secondary alcohols Carboxylic acid esters Polyols Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - O-methoxybenzoic acid or derivatives - Benzoate ester - Benzyloxycarbonyl - Dimethoxybenzene - M-dimethoxybenzene - Benzoic acid or derivatives - 4-alkoxyphenol - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Oxane - Monosaccharide - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 466.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 466.148 Da
• Monoisotopic Mass: 466.148 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 607.000
• 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