Neobavaisoflavone - ≥98% , CAS No.41060-15-5

CAS: 41060-15-5 Cat. No.: N115709 Peso molecular: 322.35

GRADE & PURITY ≥98%

Synonyms

A873151 | 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one | Neobavaisoflavone | Oprea1_493755 | AKOS032948372 | MFCD00800660 | CHEBI:66614 | 7,4'-dihydroxy-3'-(gamma,gamma-dimethylallyl)isoflavone | 4',7-Dihydroxy-3'-(3-methyl-2-b

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

A873151 | 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one | Neobavaisoflavone | Oprea1_493755 | AKOS032948372 | MFCD00800660 | CHEBI:66614 | 7, 4'-dihydroxy-3'-(gamma, gamma-dimethylallyl)isoflavone | 4', 7-Dihydroxy-3'-(3-methyl-2-b

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504763591
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763591
• Sonrisas canónicas: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
• IUPAC Name: 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
• InChIKey: OBGPEBYHGIUFBN-UHFFFAOYSA-N
• INCHI: 1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
• Isómeros SMILES: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
• Peso molecular: 322.35
• Reaxy-Rn: 4518386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4518386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Hydroxyisoflavonoids Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Hydroxyisoflavonoid - Chromone - Benzopyran - 1-benzopyran - Pyranone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• External Descriptors: Isoflavonoids

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

Objetivos asociados (humanos)

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

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K562 (73714 Activities)

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A549 (127892 Activities)

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SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)

Discover Target: SIRT1

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Objetivos asociados (no humanos)

Salmonella typhimurium (15756 Activities)

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Staphylococcus aureus (210822 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 31 mg/mL (96.17 mM)
• Sensibilidad: Moisture sensitive;Light sensitive;Heat sensitive
• Peso molecular: 322.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 322.121 Da
• Monoisotopic Mass: 322.121 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 532.000
• 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

Referencias

1. Jia-min Gong, Xiao-lei Yi, Jia-hong Liang, Zhen-zhong Liu, Zuo Du.  (2023)  Inhibitory effects of phthalate esters (PAEs) and phthalate monoesters towards human carboxylesterases (CESs).  TOXICOLOGY AND APPLIED PHARMACOLOGY,      [PMID:38070751] [10.1016/j.taap.2023.116785]