Cas no 142796-22-3 (Isosilybin B)

Isosilybin B is a flavonolignan compound derived from milk thistle (Silybum marianum), known for its distinct chemical structure and bioactive properties. As a stereoisomer of isosilybin, it exhibits enhanced selectivity in modulating cellular pathways, particularly those involved in oxidative stress and inflammation. Its high purity and well-characterized molecular profile make it valuable for research in hepatoprotection, anticancer studies, and metabolic regulation. Isosilybin B demonstrates superior stability and bioavailability compared to related silymarin constituents, facilitating precise mechanistic investigations. This compound is widely utilized in pharmacological and biochemical research due to its targeted activity and potential therapeutic applications.
Isosilybin B structure
Isosilybin B structure
Product Name:Isosilybin B
CAS No:142796-22-3
MF:C25H22O10
MW:482.436188220978
MDL:MFCD18783097
CID:1316726
PubChem ID:329770481
Update Time:2025-10-30

Isosilybin B Chemical and Physical Properties

Names and Identifiers

    • 4H-1-Benzopyran-4-one,2-[(2S,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
    • 4H-1-Benzopyran-4-one,2-[(2S,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydr
    • Isosilybin B
    • (2R,3R)-3,5,7-Trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[1,4]dioxin-6-yl]-4-chromanone
    • Isosilybinin
    • Isosilybin A
    • Silybin a2
    • Isosilybin
    • Silybin b2
    • (-)-Isosilybin B
    • (+)-Isosilybin A
    • CHEMBL3542340
    • Isosilibinin B
    • Isosilybin B, analytical standard
    • (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
    • ISOSILYBIN B (CONSTITUENT OF MILK THISTLE)
    • ISOSILYBIN B [MI]
    • HY-N7045
    • Q27251722
    • SCHEMBL20152108
    • 4H-1-Benzopyran-4-one, 2-((2S,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
    • ISOSILYBIN B (CONSTITUENT OF MILK THISTLE) [DSC]
    • BDBM50526628
    • CS-0101838
    • DTXSID80447055
    • 142796-22-3
    • 1ST166037
    • E87190
    • FS-7229
    • (2R,3R)-3,5,7-Trihydroxy-2-((2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one
    • UNII-15EH97604R
    • AKOS040760488
    • 15EH97604R
    • DA-64573
    • Isosilybin BSilybin A2
    • MDL： MFCD18783097
    • 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
    • InChI Key： FDQAOULAVFHKBX-WAABAYLZSA-N
    • SMILES： O1C2C=C(C=CC=2O[C@@H](C2C=CC(=C(C=2)OC)O)[C@@H]1CO)[C@@H]1[C@H](C(C2C(=CC(=CC=2O1)O)O)=O)O

Computed Properties

  • Exact Mass: 482.12129689g/mol
  • Monoisotopic Mass: 482.12129689g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 4
  • Complexity: 750
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.4
  • Topological Polar Surface Area: 155?2

Experimental Properties

  • Color/Form: Powder

Isosilybin B Security Information

  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3

Isosilybin B Pricemore >>

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Isosilybin B Production Method

Production Method 1

Reaction Conditions
1.1C:1435939-45-9, S:Me2CO, 24 h, 45°C
Reference
Preparative method for isosilybin isolation based on enzymatic kinetic resolution of silymarin mixture
By Gazak, Radek et al, Process Biochemistry (Oxford, 2013, 48(1), 184-189

Isosilybin B Raw materials

Isosilybin B Preparation Products

Isosilybin B Suppliers

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Purity:≥98%
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Isosilybin B Related Literature

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Additional information on Isosilybin B

Isosilybin B: A Comprehensive Overview

Isosilybin B, also known by its CAS number 142796-22-3, is a bioactive compound that has garnered significant attention in recent years due to its potential therapeutic applications. This compound belongs to the flavonoid class, a group of naturally occurring plant metabolites known for their antioxidant properties and diverse biological activities. Isosilybin B is particularly notable for its role in modulating cellular signaling pathways, which has implications for treating various diseases, including cancer, inflammation, and neurodegenerative disorders.

The structural elucidation of Isosilybin B has been a focal point of recent research. Its molecular structure comprises a flavone skeleton with specific hydroxyl and methoxy substituents, which contribute to its unique pharmacological properties. Studies have shown that the spatial arrangement of these substituents plays a crucial role in determining the compound's bioavailability and interaction with cellular targets. Advanced spectroscopic techniques, such as NMR and mass spectrometry, have been instrumental in confirming the stereochemistry of Isosilybin B, providing a foundation for further pharmacological studies.

One of the most promising areas of research involving Isosilybin B is its anti-cancer potential. Preclinical studies have demonstrated that this compound can induce apoptosis in various cancer cell lines while sparing normal cells, suggesting a high therapeutic index. Mechanistically, Isosilybin B has been shown to inhibit key oncogenic pathways, such as the PI3K/AKT/mTOR pathway, which is frequently dysregulated in cancers. Additionally, it exhibits synergistic effects when combined with conventional chemotherapeutic agents, potentially reducing the required doses and minimizing side effects.

Inflammation is another area where Isosilybin B has shown remarkable potential. Chronic inflammation is a underlying factor in numerous diseases, including cardiovascular disorders and autoimmune conditions. Research indicates that Isosilybin B can suppress pro-inflammatory cytokines such as TNF-α and IL-6 by modulating NF-κB signaling. Furthermore, its anti-inflammatory effects have been validated in animal models of arthritis and colitis, highlighting its translational potential.

The neuroprotective properties of Isosilybin B are also an active area of investigation. Recent studies have demonstrated that this compound can mitigate oxidative stress and reduce neuroinflammation in models of Alzheimer's disease and Parkinson's disease. Its ability to cross the blood-brain barrier makes it a compelling candidate for treating neurodegenerative disorders. Moreover, preclinical data suggest that Isosilybin B may enhance cognitive function by preserving synaptic plasticity and reducing amyloid-beta deposition.

Beyond its pharmacological applications, the synthesis and characterization of Isosilybin B have been optimized to meet the demands of large-scale production. Semi-synthetic routes involving the modification of naturally occurring flavonoids have been developed to enhance yield and purity. These advancements are critical for transitioning from preclinical studies to clinical trials.

In conclusion, Isosilybin B, with its CAS number 142796-22-3, represents a promising compound with multifaceted therapeutic applications. Its ability to target diverse pathological processes makes it a valuable addition to the arsenal of natural products-based therapeutics. As research continues to uncover new insights into its mechanisms of action and clinical efficacy, Isosilybin B holds great potential for addressing unmet medical needs across various disease domains.

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