Phloracetophenone - ≥98% , CAS No.480-66-0

CAS: 480-66-0 Cat. No.: P413178 분자식: C₈H₈O₄ 분자량: 168.15 Beilstein Registry Number: 1911197 EC 번호: 207-556-5 PubChem CID: 68073

등급 & 순도 ≥98%

Synonyms

BDBM50249070 | 2-Acetylphloroglucinol | CK2566 | NSC 54927 | SCHEMBL105416 | Acetophenone, 2',4',6'-trihydroxy- (8CI) | InChI=1/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H | BRD-K64824948-001-02-2 | Phloracetophenone | 2',6'-Trihydroxyacetophenone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Phloracetophenone Phloracetophenone, or 2,4,6-trihydroxyacetophenone (THA), the aglycone component of phloracetophenone glucoside, is a naturally occurring compound obtained from the rhizome of Curcuma comosa (Family Zingiberaceae). Phloracetophenone can stimulate CYP7A1 activity. Phloracetophenone induces cholestasis in rats mediated through Mrp2.

사양

동의어

BDBM50249070 | 2-Acetylphloroglucinol | CK2566 | NSC 54927 | SCHEMBL105416 | Acetophenone, 2',4',6'-trihydroxy- (8CI) | InChI=1/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H | BRD-K64824948-001-02-2 | Phloracetophenone | 2',6'-Trihydroxyacetophenone

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Phloracetophenone, or 2,4,6-trihydroxyacetophenone (THA), the aglycone component of phloracetophenone glucoside, is a naturally occurring compound obtained from the rhizome of Curcuma comosa (Family Zingiberaceae). Phloracetophenone can stimulate CYP7A1 a

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

504754245

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754245

정식 스마일

CC(=O)C1=C(C=C(C=C1O)O)O

IUPAC Name

1-(2,4,6-trihydroxyphenyl)ethanone

InChIKey

XLEYFDVVXLMULC-UHFFFAOYSA-N

INCHI

1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3

이성체 SMILES

CC(=O)C1=C(C=C(C=C1O)O)O

WGK 독일

3

RTECS

AN0528000

대체 CAS

249278-28-2

PubChem CID

68073

분자량

168.15

Beilstein

1911197

Reaxy-Rn

1911197

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: Acylphloroglucinols and derivatives Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acylphloroglucinol derivative - Acetophenone - Phloroglucinol derivative - Benzenetriol - Aryl alkyl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Polyol - Hydrocarbon derivative - Organic oxide - 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: methyl ketone - aromatic ketone - benzenetriol

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)

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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LoVo (4724 Activities)

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PC-3 (62116 Activities)

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SK-MEL-28 (48833 Activities)

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U-937 (7138 Activities)

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A549 (127892 Activities)

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MIA PaCa-2 (5949 Activities)

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HCT-116 (91556 Activities)

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HeLa (62764 Activities)

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SLC28A3 Tchem Solute carrier family 28 member 3 (29 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 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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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

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Crotalus adamanteus (3 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 33 mg/mL (196.25 mM)
• 녹는점(°C): 218-222°C
• 분자량: 168.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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