Isosilybin - analytical standard, ≥98% , CAS No.72581-71-6

CAS: 72581-71-6 Cat. No.: I115859 Peso molecular: 482.44 Número EC: 683-238-3

GRADE & PURITY Analytical standard, ≥98%

Synonyms

(2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one | s9250 | CCG-269565 | SCHEMBL4653986 | AKOS030573651 | BDBM50595721 | EX-A8002P | Z3247556409 | (2R,3R)-3,5,7-trihydrox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(2R, 3R)-3, 5, 7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2, 3-dihydro-1, 4-benzodioxin-6-yl]-2, 3-dihydrochromen-4-one | s9250 | CCG-269565 | SCHEMBL4653986 | AKOS030573651 | BDBM50595721 | EX-A8002P | Z3247556409 | (2R, 3R)-3, 5, 7-trihydrox

Especificaciones y pureza

analytical standard, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Analytical standard

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• InChIKey: FDQAOULAVFHKBX-DBMPWETRSA-N
• INCHI: 1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1
• Isómeros SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
• Peso molecular: 482.44
• Reaxy-Rn: 8952975
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8952975&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Clase Flavonolignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Flavonolignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonolignans
• Alternative Parents: 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavanonols Phenylbenzo-1,4-dioxanes Chromones Methoxyphenols Benzo-1,4-dioxanes Phenoxy compounds Anisoles Methoxybenzenes Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Para dioxins Vinylogous acids Secondary alcohols Oxacyclic compounds Polyols Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonolignan - Hydroxyflavonoid - 3-hydroxyflavonoid - Flavanonol - Flavanone - 7-hydroxyflavonoid - 5-hydroxyflavonoid - Flavan - Phenylbenzodioxane - 2-phenylbenzo-1,4-dioxane - Chromone - 1-benzopyran - Methoxyphenol - Benzopyran - Chromane - Benzodioxane - Benzo-1,4-dioxane - Phenoxy compound - Anisole - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Para-dioxin - Monocyclic benzene moiety - Vinylogous acid - Secondary alcohol - Ketone - Polyol - Organoheterocyclic compound - Ether - Oxacycle - Alcohol - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety.
• External Descriptors: polyphenol - monomethoxybenzene - flavonolignan

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

Objetivos asociados (no humanos)

Mmp13 Matrix metalloproteinase 13 (19 Activities)

Discover Target: Mmp13

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 482.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 482.121 Da
• Monoisotopic Mass: 482.121 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 750.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yuanbin Li, Wu Yi, Haowei Chen, Bao Han, Bo Ruan, Zhong Xiaoyu, Li ShanShan, Yifan Chen, Tao Peng, Jiaheng Zhang, Fang Wang.  (2024)  Enhancement of silymarin solubility and bioactivities using betaine/ascorbyl glucoside DES.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D4NJ03748K]