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

CAS: 1094451-90-7 Cat. No.: G288005 分子式: C₂₄H₁₆O₁₀ 分子量: 464.38

GRADE & PURITY ≥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

Specifications

同義語

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

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

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

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。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

528764565

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 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
• 分類: 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
• 説明: 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

関連ターゲット（人間）

FASN Tchem Fatty acid synthase (3390 Activities)

Discover Target: FASN

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

関連ターゲット（非人間）

Streptococcus pneumoniae (31063 Activities)

Explore this target

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

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Enterobacter cloacae (7976 Activities)

Explore this target

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

Klebsiella pneumoniae (43867 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Acinetobacter baumannii (41033 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Enterococcus faecium (13803 Activities)

Explore this target

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

Bacillus subtilis (32866 Activities)

Explore this target

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

Enterococcus faecalis (29875 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 46.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 46.44, Max Conc. mM: 100
• 分子量: 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