Gingerenone A - ≥98% , CAS No.128700-97-0

CAS: 128700-97-0 Cat. No.: G355262 분자식: C₂₁H₂₄O₅ 분자량: 356.41

등급 & 순도 ≥98%

Synonyms

FWDXZNKYDTXGOT-GQCTYLIASA-N | (E)-Gingerenone A | DTXSID50873741 | HY-120912 | (4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one | 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E)- | C10460 | 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

application：

Gingerenone A is an antifungal and antiparasitic diarylheptenone that is isolated from Zingiber officinale (more commonly known as ginger), a medicinal plant that is used to treat inflammation and musculoskeletal disorders.

사양

동의어

FWDXZNKYDTXGOT-GQCTYLIASA-N | (E)-Gingerenone A | DTXSID50873741 | HY-120912 | (4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one | 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E)- | C10460 | 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

504763385

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763385

정식 스마일

COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O

IUPAC Name

(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

InChIKey

FWDXZNKYDTXGOT-GQCTYLIASA-N

INCHI

1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

이성체 SMILES

COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O

분자량

356.41

Reaxy-Rn

18990678

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18990678&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Shogaols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Shogaol - Methoxyphenol - Anisole - Methoxybenzene - Phenol ether - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ether - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• External Descriptors: diarylheptanoid

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)

HEK293 (82097 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO, ethyl acetate, DMF, and dichloromethane.
• 분자량: 356.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 356.162 Da
• Monoisotopic Mass: 356.162 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1