Fargesin - Moligand™, ≥98% , CAS No.31008-19-2

CAS: 31008-19-2 Cat. No.: F115846 Molecular Weight: 370.40

GRADE & PURITY Moligand™, ≥98%

Synonyms

AS-55997 | Q-100392 | (+/-)-Fargesin | rel-5-[(1R,3aS,4S,6aS)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole | AKOS025311589 | Fargesin | 5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects.

Specifications

Synonyms

AS-55997 | Q-100392 | (+/-)-Fargesin | rel-5-[(1R, 3aS, 4S, 6aS)-4-(3, 4-Dimethoxyphenyl)tetrahydro-1H, 3H-furo[3, 4-c]furan-1-yl]-1, 3-benzodioxole | AKOS025311589 | Fargesin | 5-[(3S, 3aR, 6R, 6aR)-6-(3, 4-dimethoxyphenyl)-1, 3, 3a, 4, 6, 6a-hexahydrofuro[3, 4-c]furan-3

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765744
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765744
• Canonical Smiles: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
• IUPAC Name: 5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
• InChIKey: AWOGQCSIVCQXBT-LATRNWQMSA-N
• INCHI: 1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1
• Isomeric SMILES: COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC
• Molecular Weight: 370.40
• Reaxy-Rn: 1629676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1629676&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Furanoid lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanoid lignans
• Alternative Parents: Furofuran lignans Dimethoxybenzenes Benzodioxoles Phenoxy compounds Furofurans Anisoles Alkyl aryl ethers Oxolanes Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanoid lignan - Furofuran lignan skeleton - Dimethoxybenzene - O-dimethoxybenzene - Benzodioxole - Methoxybenzene - Anisole - Phenoxy compound - Furofuran - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxolane - Ether - Dialkyl ether - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 134°C
• Molecular Weight: 370.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 370.142 Da
• Monoisotopic Mass: 370.142 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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