Enterodiol - Moligand™, ≥98% , CAS No.80226-00-2

CAS: 80226-00-2 Cat. No.: E695548 分子式: C₁₈H₂₂O₄ 分子量: 302.36 EC番号: 634-752-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R,3R)-2,3-Bis(3-hydroxybenzyl)butane-1,4-diol

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

概要

Enterodiol is transformed by human intestinal bacteria from lignans contained in various whole-grain cereals, nuts, legumes, flaxseed, and vegetables. Enterodiol has an apoptotic effect in colorectal cancer (CRC) cells. Anti-cancer activities.

Specifications

同義語

(2R,3R)-2,3-Bis(3-hydroxybenzyl)butane-1,4-diol

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C,Argon charged,Desiccated

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
• IUPAC Name: (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
• InChIKey: DWONJCNDULPHLV-HOTGVXAUSA-N
• INCHI: 1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
• 異性体SMILES: C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO
• 代替CAS番号: 80226-00-2;77756-22-0
• MeSH用語: 2,3-BHBBD;2,3-bis(3'-hydroxybenzyl)butane-1,4-diol;2,3-bis(3-hydroxybenzyl)butane-1,4-diol;enterodiol
• 分子量: 302.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 分類 Dibenzylbutane lignans
      • Subclass Dibenzylbutanediol lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 分類: Dibenzylbutane lignans
• Subclass: Dibenzylbutanediol lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzylbutanediol lignans
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dibenzylbutanediol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.
• External Descriptors: lignan

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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作用メカニズム

化学的性質と物理的性質

• 分子量: 302.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 302.152 Da
• Monoisotopic Mass: 302.152 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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