Benz[g]isoquinoline-5,10-dione - ≥99% , CAS No.46492-08-4

CAS: 46492-08-4 Cat. No.: B170470 Molecular Weight: 209.2 EC Number: 630-619-7

GRADE & PURITY ≥99%

Synonyms

DTXSID80196854 | NSC338695 | NSC-338695 | SCHEMBL421291 | F53513 | BDBM50599583 | AS-60180 | Biquidone | Benzo[g]isoquinoline-5,10-dione | 5,10-dihydrobenzo[g]isoquinoline-5,10-dione | Benz[g]isoquinoline-5,10-dione, 99% | BGID | WBA49208 | 2-azaanthraqui

Storage

Room temperature

Shipped In

Normal

Overview

Benz[g]isoquinoline-5,10-dione has been isolated as an active component from the ethanolic extract of the aerial parts of Mitracarpus scaber. It exhibits significant in vitro inhibitory activity against the AIDS-related pathogens. The in vitro antibacterial and anti-fungal activity of benz[g]isoquinoline-5,10-dione has been investigated using the agar well-diffusion assay.

Specifications

Synonyms

DTXSID80196854 | NSC338695 | NSC-338695 | SCHEMBL421291 | F53513 | BDBM50599583 | AS-60180 | Biquidone | Benzo[g]isoquinoline-5, 10-dione | 5, 10-dihydrobenzo[g]isoquinoline-5, 10-dione | Benz[g]isoquinoline-5, 10-dione, 99% | BGID | WBA49208 | 2-azaanthraqui

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504756463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756463
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=NC=C3
• IUPAC Name: benzo[g]isoquinoline-5,10-dione
• InChIKey: ZLLVUAAESHIVAZ-UHFFFAOYSA-N
• INCHI: 1S/C13H7NO2/c15-12-8-3-1-2-4-9(8)13(16)11-7-14-6-5-10(11)12/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=NC=C3
• WGK Germany: 3
• Molecular Weight: 209.2
• Reaxy-Rn: 149128
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=149128&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinoline quinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinoline quinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinoline quinones
• Alternative Parents: Naphthalenes Pyridinecarboxylic acids and derivatives Aryl ketones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline quinone - Naphthalene - Pyridine carboxylic acid or derivatives - Aryl ketone - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.
• 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

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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Associated Targets(non-human)

Helicobacter pylori (3113 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Proteus vulgaris (5823 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Schizosaccharomyces pombe (495 Activities)

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Cyberlindnera jadinii (900 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Rhizopus microsporus var. chinensis (21 Activities)

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Rhodotorula mucilaginosa (339 Activities)

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Mucor mucedo (338 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 209.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 209.048 Da
• Monoisotopic Mass: 209.048 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 326.000
• 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

References

1. Yuhao Han, Panpan Chen, Zhichao Li, Xiao Wang, Chenglong Sun.  (2021)  Multi-wavelength visible-light induced [2+2] cycloaddition for identification of lipid isomers in biological samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34923306] [10.1016/j.chroma.2021.462742]