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

CAS: 482-45-1 Cat. No.: I424191 Formule: C₁₆H₁₄O₄ Poids moléculaire: 270.28 Numéro 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

Synonymes

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

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Grade

Moligand™

Noms et identifiants

Pubchem Sid

528771760

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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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)

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

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

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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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Cibles associées (non humaines)

Mycobacterium tuberculosis (203094 Activities)

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BCHE Cholinesterase (8742 Activities)

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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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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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