Isoimperatorin - Moligand™, 10mM in DMSO , CAS No.482-45-1

CAS: 482-45-1 Cat. No.: I424191 Fórmula: C₁₆H₁₄O₄ Peso molecular: 270.28 Número CE: 801-715-8

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

IGWDEVSBEKYORK-UHFFFAOYSA-N | Iso Imperatorin | 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI); Isoimperatorin (6CI); 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

IGWDEVSBEKYORK-UHFFFAOYSA-N | Iso Imperatorin | 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI); Isoimperatorin (6CI); 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Inhibits COX-dependent PGD2 production (IC 50 values are 11 and 24 μM for COX-1 and COX-2 respectively). Inhibits LTC4 production (IC 50 = 6 μM). Shows antiproliferative effects. Shows vasodilatory and anti-inflammatory effects in vivo. Orally active.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Nomes e identificadores

Pubchem Sid

528771760

Sorrisos canónicos

CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

IUPAC Name

4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

InChIKey

IGWDEVSBEKYORK-UHFFFAOYSA-N

INCHI

1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3

SMILES isoméricas

CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

Peso molecular

270.28

Reaxy-Rn

1291723

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1291723&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Furan - Lactone - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• External Descriptors: psoralens

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

Alvos associados (humanos)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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BACE1 Tchem Beta-secretase 1 (15641 Activities)

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PANC-1 (6144 Activities)

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PSN1 (345 Activities)

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A549 (127892 Activities)

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MIA PaCa-2 (5949 Activities)

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HepG2 (196354 Activities)

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MDA-MB-231 (73002 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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LMNA Tbio Prelamin-A/C (36751 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Alvos associados (não humanos)

Mycobacterium tuberculosis (203094 Activities)

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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PA Polymerase acidic protein (806 Activities)

Discover Target: PA

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Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

Discover Target: Gabrg2

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Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 270.280 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 48.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 436.000
• 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