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

CAS: 80226-00-2 Cat. No.: E695548 Molecular Weight: 302.36 EC Number: 634-752-1

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO
• Alternate CAS: 80226-00-2;77756-22-0
• MeSH Entry Terms: 2,3-BHBBD;2,3-bis(3'-hydroxybenzyl)butane-1,4-diol;2,3-bis(3-hydroxybenzyl)butane-1,4-diol;enterodiol
• Molecular Weight: 302.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: 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
• Description: 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

Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

Discover Target: Ttr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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