Xanthotoxol - analytical standard, ≥98% , CAS No.2009-24-7

CAS: 2009-24-7 Cat. No.: X115704 分子式: C₁₁H₆O₄ 分子量: 202.16 EC番号: 217-923-1 PubChem CID: 65090

GRADE & PURITY Analytical standard, ≥98%

Synonyms

9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one | BRN 0189491 | 8-Hydroxypsoralen | 8-hydroxy-psoralen | 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy- | 9-hydroxy-2H-furo[3,2-g]chromen-2-one | 8-Hydroxypsoralene | 9-Hydroxy-7H-furo[3,2-g]chromen-7-one # | W-2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

product description：

Xanthotoxol (8-Hydroxypsoralen) is a biologically active linear furocoumarin, shows strong pharmacological activities as anti-inflammatory, antioxidant, 5-HT antagonistic, and neuroprotective effects.

Specifications

同義語

9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one | BRN 0189491 | 8-Hydroxypsoralen | 8-hydroxy-psoralen | 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy- | 9-hydroxy-2H-furo[3,2-g]chromen-2-one | 8-Hydroxypsoralene | 9-Hydroxy-7H-furo[3,2-g]chromen-7-one # | W-2

仕様と純度

analytical standard, ≥98%

保管条件

Store at -20°C

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。

等級

分析用標準物質

純度

≥98%

名前と識別子

• パブケム・シド: 528768516
• カノニカル・スマイル: C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
• IUPAC Name: 9-hydroxyfuro[3,2-g]chromen-7-one
• InChIKey: JWVYQQGERKEAHW-UHFFFAOYSA-N
• INCHI: 1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
• 異性体SMILES: C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
• PubChem CID: 65090
• 分子量: 202.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens
            • Level7 8-hydroxypsoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins - Psoralens
• Direct Parent: 8-hydroxypsoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxypsoralen - Benzopyran - 1-benzopyran - Benzofuran - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Furan - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 8-hydroxypsoralens. These are psoralens containing a hydroxyl group attached at the C8 position of the psoralen group.
• External Descriptors: an 8-hydroxyfurocoumarin

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

関連ターゲット（人間）

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

HT-29 (80576 Activities)

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関連ターゲット（非人間）

Helicobacter pylori (3113 Activities)

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Hepatitis B virus (7925 Activities)

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3T3-L1 (3664 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 202.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 202.027 Da
• Monoisotopic Mass: 202.027 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 312.000
• 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