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

CAS: 2009-24-7 Cat. No.: X115704 Molecular Weight: 202.16 EC Number: 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

Overview

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

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

Specifications & Purity

analytical standard, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
• PubChem CID: 65090
• Molecular Weight: 202.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Associated Targets(Human)

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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Associated Targets(non-human)

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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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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