(-)-Pinoresinol 4-O-glucoside , CAS No.41607-20-9

CAS: 41607-20-9 Cat. No.: P1261709 PubChem CID: 11168362

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: QLJNETOQFQXTLI-JKUDBEEXSA-N
• INCHI: 1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O
• Alternate CAS: 81446-29-9
• PubChem CID: 11168362

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Lignan glycosides

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Lignan glycosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignan glycosides
• Alternative Parents: Furofuran lignans Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides Hexoses O-glycosyl compounds Methoxyphenols Anisoles Furofurans Methoxybenzenes Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Tetrahydrofurans Secondary alcohols Polyols Acetals Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lignan glycoside - Furanoid lignan - Furofuran lignan skeleton - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Phenolic glycoside - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Methoxyphenol - Methoxybenzene - Furofuran - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Tetrahydrofuran - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Polyol - Dialkyl ether - Ether - Acetal - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
• External Descriptors: Lignan glycosides

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: 520.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 520.194 Da
• Monoisotopic Mass: 520.194 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 741.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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