Dicoumarol - Moligand™, 10mM in DMSO , Inhibitor of vitamin K epoxide reductase complex subunit 1, CAS No.66-76-2, Inhibitor of vitamin K epoxide reductase complex subunit 1

CAS: 66-76-2 Cat. No.: D425364 分子式: C₁₉H₁₂O₆ 分子量: 336.3 EC番号: 200-632-9

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

dicumarol|dicoumarol|66-76-2|Bishydroxycoumarin|dicoumarin|melitoxin|bis-hydroxycoumarin|Antitrombosin|Baracoumin|Dicoumal|Dicuman|Dicumarine|Dicumol|Acadyl|Acavyl|Dufalone|Temparin|Trombosan|Kumoran|Cumid|Cuma|Dicumaol R|Dicoumarolum|3,3'-Methylenebis(4-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Prototype of the 4-hydroxycoumarin class of anticoagulants, which act as vitamin K antagonists, preventing formation of prothrombin. There are many reports that dicumarol also inhibits NADPH:quinone oxidoreductase (NQO(1)). In one, it inhibited NQO(1) in a pancreatic cancer cell line, causing increased formation of superoxide and inhibiting cell growth.

Specifications

同義語

dicumarol | dicoumarol | 66-76-2 | Bishydroxycoumarin | dicoumarin | melitoxin | bis-hydroxycoumarin | Antitrombosin | Baracoumin | Dicoumal | Dicuman | Dicumarine | Dicumol | Acadyl | Acavyl | Dufalone | Temparin | Trombosan | Kumoran | Cumid | Cuma | Dicumaol R | Dicoumarolum | 3,3'-Methylenebis(4-

仕様と純度

Moligand™, 10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of vitamin K epoxide reductase complex subunit 1

名前と識別子

パブケム・シド

528770529

カノニカル・スマイル

C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

IUPAC Name

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

InChIKey

DOBMPNYZJYQDGZ-UHFFFAOYSA-N

INCHI

1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

異性体SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

UN番号

3077

包装グループ

III

分子量

336.3

Reaxy-Rn

335444

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=335444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• External Descriptors: coumarins

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）

GPR35 Tchem G-protein coupled receptor 35 (1 Activities)

Discover Target: GPR35

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C9 Tchem Cytochrome P450 2C9 (3 Activities)

Discover Target: CYP2C9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NQO1 Tchem NAD(P)H dehydrogenase [quinone] 1 (6 Activities)

Discover Target: NQO1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 分子量: 336.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 336.063 Da
• Monoisotopic Mass: 336.063 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 605.000
• 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