Atractylon - Moligand™, ≥98% , CAS No.6989-21-5

CAS: 6989-21-5 Cat. No.: A304434 Fórmula: C₁₅H₂₀O Peso molecular: 216.32

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

SCHEMBL19082783 | (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran | s9158 | Atractylone | Atractyline(Discontinued)(Sh) | Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)- | Atracty

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

SCHEMBL19082783 | (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran | s9158 | Atractylone | Atractyline(Discontinued)(Sh) | Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)- | Atracty

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504762389

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762389

Sonrisas canónicas

CC1=COC2=C1CC3C(=C)CCCC3(C2)C

IUPAC Name

(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran

InChIKey

TYPSVDGIQAOBAD-DZGCQCFKSA-N

INCHI

1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1

Isómeros SMILES

CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C

Peso molecular

216.32

Reaxy-Rn

173683

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=173683&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• Alternative Parents: Naphthofurans Benzofurans Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoeremophilane sesquiterpenoid - Naphthofuran - Benzofuran - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.
• External Descriptors: sesquiterpenoid

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

Objetivos asociados (humanos)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Gpt Alanine aminotransferase (25 Activities)

Discover Target: Gpt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Drosophila melanogaster (359 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Peso molecular: 216.320 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 216.151 Da
• Monoisotopic Mass: 216.151 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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