Isosilybin B - ≥98% , CAS No.142796-22-3

CAS: 142796-22-3 Cat. No.: I339968 分子式: C₂₅H₂₂O₁₀ 分子量: 482.44 EC番号: 998-781-4

GRADE & PURITY ≥98%

Synonyms

Isosilybin B | Silybin A2 | ISOSILYBIN B [MI] | E87190 | UNII-15EH97604R | (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 | HY-N7045 | BDBM50526628 | (2R,3R)-3

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Isosilybin B is a flavonolignan extracted from silymarin that exhibits anti-prostate cancer (PCA) activity, inhibits cancer cell proliferation, and contributes to G1-phase blockade and apoptosis.Isosilybin B induces degradation of the androgen receptor.

Specifications

同義語

Isosilybin B | Silybin A2 | ISOSILYBIN B [MI] | E87190 | UNII-15EH97604R | (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 | HY-N7045 | BDBM50526628 | (2R,3R)-3

仕様と純度

≥98%

保管条件

Protected from light,Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 528771773
• カノニカル・スマイル: 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-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• InChIKey: FDQAOULAVFHKBX-WAABAYLZSA-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
• 異性体SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
• 分子量: 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
    • 分類 Flavonolignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 分類: 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
• 説明: 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: 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

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Discover Target: SLCO2B1

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作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive
• 分子量: 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: 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