Equisetin - ≥98% , CAS No.57749-43-6

CAS: 57749-43-6 Cat. No.: E329522 分子式: C₂₂H₃₁NO₄ 分子量: 373.49

GRADE & PURITY ≥98%

Synonyms

V56ZMM5VMZ | Equisetin | HY-N6711 | DTXSID001017630 | QNQBPPQLRODXET-AIMHRHHOSA-N | 2,4-Pyrrolidinedione, 5-(hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1E)-1-propen-1-yl-1-naphthalenyl]methylene]-1-methyl-, (3

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Equisetin is an N-methylserine-derived acyl tetramic acid produced by a number of|Fusarium|species with antibiotic and cytotoxic activity. The compound has displayed inhibitory activity against mitochondrial ATPases and HIV-1 integrase|in vitro|. In a study of mitochondrial inorganic pyrophosphatase (PPase) in the yeast|Saccharomyces cerevisiae|, Equisetin is observed to increase mitochondrial PPase activity several folds. Data has shown that Equisetin specifically inhibits the substrate anion carriers of the inner membrane of mitochondria while acts nonspecifically on protein membranes and protein hydrophobic domains.

Specifications

同義語

V56ZMM5VMZ | Equisetin | HY-N6711 | DTXSID001017630 | QNQBPPQLRODXET-AIMHRHHOSA-N | 2,4-Pyrrolidinedione, 5-(hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1E)-1-propen-1-yl-1-naphthalenyl]methylene]-1-methyl-, (3

仕様と純度

≥98%

ソース

Fusarium equiseti

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(N(C3=O)C)CO)O)C
• IUPAC Name: (3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
• InChIKey: QNQBPPQLRODXET-AIMHRHHOSA-N
• INCHI: 1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14-,15-,16-,17+,22-/m1/s1
• 異性体SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C
• 分子量: 373.49
• Reaxy-Rn: 16697609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16697609&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-3-ones Pyrrolidine-2-ones Vinylogous acids Tertiary carboxylic acid amides Lactams Cyclic ketones Enols Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - 3-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Vinylogous acid - Carboxamide group - Ketone - Lactam - Cyclic ketone - Enol - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

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

関連ターゲット（非人間）

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus (1598 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Enterococcus faecalis (29875 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO, and 100% ethanol.
• 感度: Light sensitive；Heat sensitive
• 屈折率: n20D1.59 (Predicted)
• 沸点（°C）: 513.57° C at 760 mmHg (Predicted)
• 融点（°C）: 264.4℃
• 分子量: 373.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 373.225 Da
• Monoisotopic Mass: 373.225 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 722.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1