Pregomisin - Moligand™,≥98% , CAS No.66280-26-0

CAS: 66280-26-0 Cat. No.: P768483 Molecular Weight: 390.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-[(2R,3S)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol | 5,5'-((2R,3S)-2,3-dimethylbutane-1,4-diyl)bis(2,3-dimethoxyphenol)

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Pregomisin is a natural product isolated from the fruit of Schisandra chinensis (IC₅₀ = 48 μM) and exhibits platelet-activating factor (PAF) antagonistic activity.

Specifications

Synonyms

5-[(2R, 3S)-4-(3-hydroxy-4, 5-dimethoxyphenyl)-2, 3-dimethylbutyl]-2, 3-dimethoxyphenol | 5, 5'-((2R, 3S)-2, 3-dimethylbutane-1, 4-diyl)bis(2, 3-dimethoxyphenol)

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)CC2=CC(=C(C(=C2)OC)OC)O
• IUPAC Name: 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
• InChIKey: RLRKIWSBYUZHIJ-OKILXGFUSA-N
• INCHI: 1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+
• Isomeric SMILES: C[C@H](CC1=CC(=C(C(=C1)OC)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O
• Alternate CAS: 66280-26-0
• Molecular Weight: 390.47

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Dibenzylbutane lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzylbutane lignans
• Alternative Parents: Methoxyphenols Dimethoxybenzenes Phenylpropanes Phenoxy compounds Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dibenzylbutane lignan skeleton - O-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
• 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

• Sensitivity: 对光、湿度敏感
• Molecular Weight: 390.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 390.204 Da
• Monoisotopic Mass: 390.204 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 407.000
• 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