β-Hydroxypropiovanillone - ≥97% , CAS No.2196-18-1

CAS: 2196-18-1 Cat. No.: H651591 분자식: C₁₀H₁₂O₄ 분자량: 196.20 PubChem CID: 75142

등급 & 순도 ≥97%

Synonyms

Q27283375 | beta-Hydroxypropiovanillone | 4-HYDROXYPROPIOGUAIACONE | CAA19618 | AKOS022645250 | 1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- | M22UI268J1 | -Hydroxypropiovanillone; -Hydroxypropioguaiacone | HY-N2929 | 3-hydroxy-1-(4-hydroxy-3-met

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

β-Hydroxypropiovanillone, a natural compound, shows significant concentration-dependent inhibitory effects on α-glucosidase with an IC 50 of 257.8 μg/mL

In Vitro

β-hydroxypropiovanillone and its analogs can be obtained by chemoselective catalytic oxidation of lignin using 2,3-dichloro-5,6-dicyano-1,4-benzoquinone/tert-butyl nitrite/O 2 , followed by cleavage of arylglycerol-β-aryl ether with zinc. In SYK-6 cells, β-hydroxypropiovanillone (HPV) is oxidized to vanilloyl acetic acid (VAA) via vanilloyl acetaldehyde (VAL). The resulting VAA was further converted into vanillate through the activation of VAA by coenzyme A. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 257.8 μg/mL (α-glucosidase)

사양

동의어

Q27283375 | beta-Hydroxypropiovanillone | 4-HYDROXYPROPIOGUAIACONE | CAA19618 | AKOS022645250 | 1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- | M22UI268J1 | -Hydroxypropiovanillone; -Hydroxypropioguaiacone | HY-N2929 | 3-hydroxy-1-(4-hydroxy-3-met

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

β-Hydroxypropiovanillone, a natural compound, shows significant concentration-dependent inhibitory effects on α-glucosidase with an IC 50 of 257.8 μg/mL.

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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순수함

≥97%

이름과 식별자

정식 스마일

COC1=C(C=CC(=C1)C(=O)CCO)O

IUPAC Name

3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

InChIKey

NXCPMSUBVRGTSE-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3

이성체 SMILES

COC1=C(C=CC(=C1)C(=O)CCO)O

대체 CAS

2196-18-1

PubChem CID

75142

분자량

196.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Beta-hydroxy ketones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Methoxyphenol - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Beta-hydroxy ketone - Monocyclic benzene moiety - Benzenoid - Ether - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: an aromatic compound

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

관련 대상(인간)

SK-MEL-2 (46422 Activities)

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SK-OV-3 (52876 Activities)

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XF498 (12972 Activities)

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관련 대상(비인간)

Mycobacterium tuberculosis (203094 Activities)

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RAW264.7 (28094 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (509.68 mM; Need ultrasonic)
• 분자량: 196.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?80 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 2196-18-1, the molecular formula is C10H12O4, and the molecular weight is 196.20 g/mol. InChIKey NXCPMSUBVRGTSE-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.