Bakkenolide A - 10mM in DMSO , CAS No.19906-72-0

CAS: 19906-72-0 Cat. No.: B422420 Peso molecular: 234.33

GRADE & PURITY 10mM in DMSO

Synonyms

(+)-Bakkenolide A | AKOS040750440 | Bakkenolide A | MFCD10566620 | Spiro(furan-3(2H),2'-indan)-2-one, 3'a,4,4',5,5',6',7',7'abeta-octahydro-3'abeta,4'beta-dimethyl-4-methylene-, (2'R)- | Bakkenolid A | FS-9836 | ( )-Bakkenolide A | SCHEMBL20225099 | T86ZP

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Product Describtion:

Bakkenolide A (Fukinanolid), extracted from Petasites tricholobus, has been suggested to against cancer and display protective effects on inflammatory cytokines formation.

Bakkenolide A is a natural product extracted from Petasites tricholobus. Bakkenolide A inhibits leukemia by regulation of HDAC3 and PI3K/Akt-related signaling pathways

Specifications

Sinónimos

(+)-Bakkenolide A | AKOS040750440 | Bakkenolide A | MFCD10566620 | Spiro(furan-3(2H), 2'-indan)-2-one, 3'a, 4, 4', 5, 5', 6', 7', 7'abeta-octahydro-3'abeta, 4'beta-dimethyl-4-methylene-, (2'R)- | Bakkenolid A | FS-9836 | ( )-Bakkenolide A | SCHEMBL20225099 | T86ZP

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Bakkenolide A (Fukinanolid), extracted from Petasites tricholobus, has been suggested to against cancer and display protective effects on inflammatory cytokines formation.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: 3.389
• hba_count: 2

Nombres e identificadores

• Sonrisas canónicas: CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C
• IUPAC Name: (2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
• InChIKey: OVXAYHNZXBOVPV-QMGNLALYSA-N
• INCHI: 1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
• Isómeros SMILES: C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
• Peso molecular: 234.33
• Reaxy-Rn: 4138756
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4138756&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Sesquiterpenoids Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Terpene lactone - Sesquiterpenoid - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• External Descriptors: Sesquiterpenoids (C15)

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

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 47
• DMSO (mM) Solubilidad máxima: 200.571843127214
• Agua (mg/ml) Solubilidad máxima: -1
• Peso molecular: 234.330 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 234.162 Da
• Monoisotopic Mass: 234.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 386.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1