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

CAS: 41060-15-5 Cat. No.: N115709 Formula: C₂₀H₁₈O₄ Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504763591
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763591
• Sorrisi canonici: 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
• Isomeri SMILES: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
• Peso molecolare: 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
    • Classe Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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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Obiettivi associati (non umani)

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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : ≥ 31 mg/mL (96.17 mM)
• Sensibilità: Moisture sensitive;Light sensitive;Heat sensitive
• Peso molecolare: 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

Riferimenti

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]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 41060-15-5, the molecular formula is C20H18O4, and the molecular weight is 322.35 g/mol. InChIKey OBGPEBYHGIUFBN-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.