Balanophonin - ≥95% , CAS No.118916-57-7

CAS: 118916-57-7 Cat. No.: B768501 PubChem CID: 23252258

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC=O
• IUPAC Name: (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• InChIKey: GWCSSLSMGCFIFR-LNFBDUAVSA-N
• INCHI: 1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
• Isómeros SMILES: COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O
• PubChem CID: 23252258
• Términos de entrada MeSH: balanophonin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Lignans, neolignans and related compounds Methoxyphenols Cinnamaldehydes Coumarans Benzofurans Styrenes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Enals Oxacyclic compounds Hydrocarbon derivatives Organic oxides Aldehydes Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Neolignan skeleton - Cinnamaldehyde - Methoxyphenol - Benzofuran - Coumaran - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated aldehyde - Enal - Oxacycle - Organoheterocyclic compound - Ether - Primary alcohol - Carbonyl group - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran 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

Propiedades químicas y físicas

• Peso molecular: 356.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 356.126 Da
• Monoisotopic Mass: 356.126 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 495.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1