4-Methylesculetin - Moligand™,≥98%(HPLC) , CAS No.529-84-0

CAS: 529-84-0 Cat. No.: M158652 分子式: C₁₀H₈O₄ 分子量: 192.17 Beilstein Registry Number: 18104 EC番号: 208-470-0

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

Z57109126 | 4-Methylesculetol | Pipecolic acid, L- | SPBio_000554 | alpha-Liponsaeure | BSPBio_002064 | SR-01000389898-1 | KBio2_001509 | SCHEMBL409482 | 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one | 6,7-DIHYDROXY-4-METHYLCOUMARIN | M0766 | 4-methy1-6,7-

Storage

Room temperature

Shipped In

Normal

概要

4-Methylesculetin is a coumarin derivative, with potent anti-oxidant and anti-inflammatory activities. 4-Methylesculetin inhibits myeloperoxidase activity. 4-Methylesculetin protects bone resorption by reducing the elevated levels of bone-joint exoglycosidases, cathepsin-D and tartrate resistant acid phosphatases. 4-Methylesculetin ameliorats the upregulated non-enzymatic inflammatory markers like TNF-α, IL-1β, IL-6, COX-2 and PGE2, which is promising for research of inflammatory diseases.

Specifications

同義語

Z57109126 | 4-Methylesculetol | Pipecolic acid, L- | SPBio_000554 | alpha-Liponsaeure | BSPBio_002064 | SR-01000389898-1 | KBio2_001509 | SCHEMBL409482 | 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one | 6,7-DIHYDROXY-4-METHYLCOUMARIN | M0766 | 4-methy1-6,7-

仕様と純度

Moligand™,≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 488195339
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488195339
• カノニカル・スマイル: CC1=CC(=O)OC2=CC(=C(C=C12)O)O
• IUPAC Name: 6,7-dihydroxy-4-methylchromen-2-one
• InChIKey: KVOJTUXGYQVLAJ-UHFFFAOYSA-N
• INCHI: 1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
• 異性体SMILES: CC1=CC(=O)OC2=CC(=C(C=C12)O)O
• RTECS: GN6384500
• 分子量: 192.17
• Beilstein: 18104
• Reaxy-Rn: 162550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162550&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 6,7-dihydroxycoumarins
• Alternative Parents: 7-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6,7-dihydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.
• 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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AKR1B1 Tclin Aldose reductase (1404 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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SORD Tchem Sorbitol dehydrogenase (133 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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U-937 (7138 Activities)

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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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

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

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関連ターゲット（非人間）

Cruzipain (33337 Activities)

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rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Dimethylformamide
• 融点（°C）: 275°C
• 分子量: 192.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 192.042 Da
• Monoisotopic Mass: 192.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 284.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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