3-Methoxyxanthone , CAS No.3722-52-9

CAS: 3722-52-9 Cat. No.: M667974 Formule: C₁₄H₁₀O₃ Poids moléculaire: 226.23 PubChem CID: 77309

Synonyms

3-Methoxyxanthone|3-Methoxy-9H-xanthen-9-one|3-methoxyxanthen-9-one|9H-Xanthen-9-one, 3-methoxy-|Xanthen-9-one, 3-methoxy-|3-Methoxy-xanthen-9-one|3-Methoxy-9H-xanthen-9-one #

Storage

Room temperature

Spécifications

Synonymes

3-Methoxyxanthone | 3-Methoxy-9H-xanthen-9-one | 3-methoxyxanthen-9-one | 9H-Xanthen-9-one, 3-methoxy- | Xanthen-9-one, 3-methoxy- | 3-Methoxy-xanthen-9-one | 3-Methoxy-9H-xanthen-9-one #

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

3.6

Noms et identifiants

Sourires canoniques

COC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2

IUPAC Name

3-methoxyxanthen-9-one

InChIKey

HGWDKWJYTURSFE-UHFFFAOYSA-N

INCHI

1S/C14H10O3/c1-16-9-6-7-11-13(8-9)17-12-5-3-2-4-10(12)14(11)15/h2-8H,1H3

Isomères SMILES

COC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2

PubChem CID

77309

Poids moléculaire

226.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Chromones Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthone - Chromone - Anisole - Pyranone - Alkyl aryl ether - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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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MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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microRNA 21 (64692 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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Cibles associées (non humaines)

ampC Beta-lactamase AmpC (62480 Activities)

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Plasmodium falciparum (966862 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 226.230 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 226.063 Da
• Monoisotopic Mass: 226.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• 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