ATRACTYLINE(DISCONTINUED)(SH)

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

Molecular Weight：216.3187

Modify Date.: 2022-11-22 20:21

Introduction:

Atractylone (Atractylon) is a sesquiterpenoid extracted from Atractylodis Rhizoma. Atractylone (Atractylon) alleviates influenza A virus (IAV)-induced lung injury via regulating the TLR7 signaling pathway, and acts as a promising agent for IAV treatment. Atractylone (Atractylon) inhibits the degranulation of mast cell and exhibits potential for the treatment of mast cell-mediated allergic reactions[1][2].

Atractylone is a sesquiterpenoid.

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1. Names and Identifiers

: 1.1 Name; ATRACTYLINE(DISCONTINUED)(SH); 1.2 Synonyms; (4aS)-4,4aα,5,6,7,8,8a,9-Octahydro-3,8aβ-dimethyl-5-methylenenaphtho[2,3-b]furan (4aS,8aR)-3,8a-diMethyl-5-Methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran (4aS,8aR)-4,4a,5,6,7,8,8a,9-Octahydro-3,8a-dimethyl-5-methylene-naphtho[2,3-b]furan Atractyline Atractylon Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-diMethyl-5-Methylene-, (4aS,8aR)-; View all

1.3 CAS No.: 6989-21-5

1.4 CID: 3080635

1.5 Molecular Formula: C15H20O (isomer)

1.6 Inchi: 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

1.7 InChIkey: TYPSVDGIQAOBAD-DZGCQCFKSA-N

1.8 Canonical Smiles: CC1=COC2=C1CC3C(=C)CCCC3(C2)C

1.9 Isomers Smiles: CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C

2. Properties

2.1 Density: 1.02±0.1 g/cm3 (20 oC 760 Torr)

2.1 Melting point: 61-63℃

2.1 Boiling point: 287.1±19.0℃ (760 Torr)

2.1 Refractive index: 1.535

2.1 Flash Point: 121.7±8.3℃

2.1 Precise Quality: 216.15100

2.1 PSA: 13.14000

2.1 logP: 4.04920

2.1 Solubility: 几乎不溶 (0.011 g/L) (25 oC),

2.2 Color/Form: Soild

2.3 StorageTemp: Sealed in dry,2-8°C

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Other Information

4.0 Mesh Entry Terms: atractylon

5. Computational chemical data

Molecular Weight: 216.3187g/mol
Molecular Formula: C₁₅H₂₀O
Compound Is Canonicalized: True
XLogP3-AA: 4
Exact Mass: 216.151415257
Monoisotopic Mass: 216.151415257
Complexity: 309
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 13.1
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjBgAAAGgAAAAAADwSgmAIiBIAABECIAohSgAACCAAkIAAAiAEECMgMJjKENRqCGSCkwBEIqQeIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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(4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan

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Purity:99%Packing: 200kg/bag FOB
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Atractylon