G 28UCM - ≥98%(HPLC) , CAS No.1094451-90-7

CAS: 1094451-90-7 Cat. No.: G288005 Formule: C₂₄H₁₆O₁₀ Poids moléculaire: 464.38

QUALITÉ & PURETÉ ≥98%(HPLC)

Synonyms

3-(3,4,5-Trihydroxybenzoyloxy)naphthalen-1-yl 3,4,5-trihydroxybenzoate | UCM05

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

3-(3,4,5-Trihydroxybenzoyloxy)naphthalen-1-yl 3,4,5-trihydroxybenzoate | UCM05

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

FASN inhibitor. Inhibits breast cancer cell proliferationin vitro(IC50values are 21 - 79μM), including cell lines resistant to anti-HER2 therapies. Blocks HER2 signaling and induces apoptosis. Inhibits growth of breast cancer xenografts in mice without ca

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

528764565

Sourires canoniques

C1=CC=C2C(=C1)C=C(C=C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

IUPAC Name

[4-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate

InChIKey

KJCWIWDPTNVWRX-UHFFFAOYSA-N

INCHI

1S/C24H16O10/c25-16-6-12(7-17(26)21(16)29)23(31)33-14-5-11-3-1-2-4-15(11)20(10-14)34-24(32)13-8-18(27)22(30)19(28)9-13/h1-10,25-30H

Isomères SMILES

C1=CC=C2C(=C1)C=C(C=C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Poids moléculaire

464.38

Reaxy-Rn

18757096

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18757096&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives
            • Level7 Galloyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Gallic acid and derivatives
• Direct Parent: Galloyl esters
• Alternative Parents: p-Hydroxybenzoic acid esters m-Hydroxybenzoic acid esters Phenol esters Naphthalenes Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Galloyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Phenol ester - Naphthalene - Benzenetriol - Pyrogallol derivative - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Carboxylic acid derivative - Polyol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
• 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

Cibles associées (humaines)

FASN Tchem Fatty acid synthase (3390 Activities)

Discover Target: FASN

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Cibles associées (non humaines)

Streptococcus pneumoniae (31063 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Enterobacter cloacae (7976 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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Bacillus subtilis (32866 Activities)

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Enterococcus faecalis (29875 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 46.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 46.44, Max Conc. mM: 100
• Poids moléculaire: 464.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 464.074 Da
• Monoisotopic Mass: 464.074 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 707.000
• 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