khellin - 10mM in DMSO , CAS No.82-02-0

CAS: 82-02-0 Cat. No.: K426122 Formule: C₁₄H₁₂O₅ Poids moléculaire: 260.25 Beilstein Registry Number: 19(5)6,320 Numéro CE: 201-392-8

QUALITÉ & PURETÉ 10mM in DMSO

Synonyms

Coronin | Kellina | Kelourin | Opera_ID_372 | Visnagalin | 4,8-dioxabenz-[f]indene | DTXCID7025267 | kelina | Viscardan | Eskel | Khelline I | 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)(1)benzopyran | Gynokhellan | NSC37744 | NSC-37744 | Viscardin | Visnagen

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Spécifications

Synonymes

Coronin | Kellina | Kelourin | Opera_ID_372 | Visnagalin | 4,8-dioxabenz-[f]indene | DTXCID7025267 | kelina | Viscardan | Eskel | Khelline I | 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)(1)benzopyran | Gynokhellan | NSC37744 | NSC-37744 | Viscardin | Visnagen

Spécifications et pureté

10mM in DMSO

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.

Noms et identifiants

Pubchem Sid

528768695

Sourires canoniques

CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC

IUPAC Name

4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one

InChIKey

HSMPDPBYAYSOBC-UHFFFAOYSA-N

INCHI

1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

Isomères SMILES

CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC

RTECS

LV1050000

Poids moléculaire

260.25

Beilstein

19(5)6,320

Reaxy-Rn

263185

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=263185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Chromones
          • Level6 Furanochromones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Chromones
• Direct Parent: Furanochromones
• Alternative Parents: Benzofurans Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous esters Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanochromone - Benzofuran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Furan - Ether - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.
• External Descriptors: Benzopyranoids

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

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CYP1A2 Tchem Cytochrome P450 1A2 (3 Activities)

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F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Acinetobacter baumannii (41033 Activities)

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Plasmodium falciparum (966862 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: water sensitive;moisture sensitive
• Point d'ébullition (°C): 180-200 °C/0.05 mmHg
• Point de fusion (°C): 152 °C
• Poids moléculaire: 260.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 260.068 Da
• Monoisotopic Mass: 260.068 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 405.000
• 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