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

CAS: 19906-72-0 Cat. No.: B422420 Formule: C₁₅H₂₂O₂ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

(+)-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

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

• ALogP: 3.389
• hba_count: 2

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
• Poids moléculaire: 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
    • Classe Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 47
• DMSO (mM) Solubilité maximale: 200.571843127214
• Eau (mg/mL) Solubilité maximale: -1
• Poids moléculaire: 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