Elasnin - ≥97% , CAS No.68112-21-0

CAS: 68112-21-0 Cat. No.: E337445 分子式: C₂₄H₄₀O₄ 分子量: 392.57

グレード＆純度 ≥97%

Synonyms

3,5-Dibutyl-4-hydroxy-6-(6-oxoundecan-5-yl)-2H-pyran-2-one | 3,5-dibutyl-2-hydroxy-6-(6-oxoundecan-5-yl)-4h-pyran-4-one | BRN 1265379 | 3,5-Dibutyl-6-(1-butyl-2-oxoheptyl)-4-hydroxy-2H-pyran-2-one | CHEMBL54524

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Elasnin is an inhibitor of human leukocyte elastase (IC|50|=1.3μg/ml), different other elastases, and chymotrypsin (IC|50|=82μg/ml).

仕様

同義語

3,5-Dibutyl-4-hydroxy-6-(6-oxoundecan-5-yl)-2H-pyran-2-one | 3,5-dibutyl-2-hydroxy-6-(6-oxoundecan-5-yl)-4h-pyran-4-one | BRN 1265379 | 3,5-Dibutyl-6-(1-butyl-2-oxoheptyl)-4-hydroxy-2H-pyran-2-one | CHEMBL54524

仕様と純度

≥97%

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

≥97%

名前と識別子

カノニカル・スマイル

CCCCCC(=O)C(CCCC)C1=C(C(=C(C(=O)O1)CCCC)O)CCCC

IUPAC Name

3,5-dibutyl-4-hydroxy-6-(6-oxoundecan-5-yl)pyran-2-one

InChIKey

SNSPVFCYLPZTRZ-UHFFFAOYSA-N

INCHI

1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3

異性体SMILES

CCCCCC(=O)C(CCCC)C1=C(C(=C(C(=O)O1)CCCC)O)CCCC

分子量

392.57

Reaxy-Rn

1265379

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1265379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyranone - Heteroaromatic compound - Vinylogous acid - Lactone - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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（人間）

CELA1 Tchem Elastase 1 (40 Activities)

Discover Target: CELA1

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

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

CTRC Tchem Chymotrypsin C (381 Activities)

Discover Target: CTRC

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 (5mg/ml), methanol (5mg/ml) or methylene chloride
• 感度: Light sensitive
• 分子量: 392.600 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 392.293 Da
• Monoisotopic Mass: 392.293 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 571.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1