Elasnin - ≥97% , CAS No.68112-21-0

CAS: 68112-21-0 Cat. No.: E337445 Summenformel: C₂₄H₄₀O₄ Molekulargewicht: 392.57

GRADE & PURITY ≥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

Übersicht

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CCCCCC(=O)C(CCCC)C1=C(C(=C(C(=O)O1)CCCC)O)CCCC
• Molekulargewicht: 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
    • Klasse Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (5mg/ml), methanol (5mg/ml) or methylene chloride
• Empfindlichkeit: Light sensitive
• Molekulargewicht: 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