Elasnin - ≥97% , CAS No.68112-21-0

CAS: 68112-21-0 Cat. No.: E337445 분자식: C₂₄H₄₀O₄ 분자량: 392.57

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥97%

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥97%

이름과 식별자

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO (5mg/ml), methanol (5mg/ml) or methylene chloride
• 감도: Light sensitive
• 분자량: 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