Curdione - 10mM in DMSO , CAS No.13657-68-6

CAS: 13657-68-6 Cat. No.: C421390 Fórmula: C₁₅H₂₄O₂ Peso molecular: 236.35

GRADE & PURITY 10mM in DMSO

Synonyms

Curdione|13657-68-6|Germacr-1(10)-ene-5,8-dione|(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione|(+)-Curdione|(3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione|Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Curdione inhibits CYP3A4 activity and the production of prostaglandin E2. Curdione inhibits proliferation of MCF-7 cells by inducing apoptosis. Curdione may be a candidate for anti-inflammatory and Y chemopreventive agents.

Specifications

Sinónimos

Curdione | 13657-68-6 | Germacr-1(10)-ene-5,8-dione | (3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione | (+)-Curdione | (3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione | Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

• ALogP: 3.351
• hba_count: 2
• Ligação rotativa: 1

Nomes e identificadores

• Pubchem Sid: 528775487
• Sorrisos canónicos: CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
• IUPAC Name: (3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
• InChIKey: KDPFMRXIVDLQKX-NHFJXKHHSA-N
• INCHI: 1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
• SMILES isoméricas: C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\C
• Peso molecular: 236.35
• Reaxy-Rn: 1967392
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1967392&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Germacrane sesquiterpenoids
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Germacrane sesquiterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.
• 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

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 47
• DMSO (mM) Solubilidade máxima: 198.85774419329
• Peso molecular: 236.350 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.178 Da
• Monoisotopic Mass: 236.178 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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