khellin - ≥95%(GC) , CAS No.82-02-0

CAS: 82-02-0 Cat. No.: K134745 Formule: C₁₄H₁₂O₅ Poids moléculaire: 260.25 Beilstein Registry Number: 19(5)6,320 Numéro CE: 201-392-8

QUALITÉ & PURETÉ ≥95%(GC)

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

Room temperature

Shipped In

Normal

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

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

Pubchem Sid

504750717

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750717

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)

Discover Target: CYP1A2

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

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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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 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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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 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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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Galc Galactocerebrosidase (11 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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BCHE Cholinesterase (8742 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 82-02-0, the molecular formula is C14H12O5, and the molecular weight is 260.25 g/mol. InChIKey HSMPDPBYAYSOBC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.