Atractylenolide I - 10mM in DMSO , CAS No.73069-13-3

CAS: 73069-13-3 Cat. No.: A425701 Peso molecular: 230.3

GRADE & PURITY 10mM in DMSO

Synonyms

HMS3886N08 | Atractylenolide I | Atractylenolide I, >=98% (HPLC) | s8291 | (4aS,8aS)-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-2(4H)-one | SCHEMBL1898423 | 8,9-dehydroasterolide | BDBM50241939 | HY-N0201 | (4aS,8aS)-3,8a-dimethy

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Atractylenolide I is the major sesquiterpenoid of the rhizome of A. macrocephala and shows a wide spectrum of pharmacological activities such as antiinflammatory, digestion promoting, and antioxidant effects.
Atractylenolide I is a phytochemical that may be used to study its anti-inflammatory and anti-angiogenesis activities. Atractylenolide I may be used and studied as a postitive modulator of GABA-induced chloride currents I(GABA) and as an inhibitor of aromatases. Atractylenolide I may be used as a reference material in assays to detect its presence in plant root extracts and biological milieu such as plasma.

Specifications

Sinónimos

HMS3886N08 | Atractylenolide I | Atractylenolide I, >=98% (HPLC) | s8291 | (4aS, 8aS)-3, 8a-dimethyl-5-methylene-4a, 5, 6, 7, 8, 8a-hexahydronaphtho[2, 3-b]furan-2(4H)-one | SCHEMBL1898423 | 8, 9-dehydroasterolide | BDBM50241939 | HY-N0201 | (4aS, 8aS)-3, 8a-dimethy

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Phytochemical from Traditional Chinese Medicine herbal preparations. Atractylenolide I is an anti-inflammatory that is reported to inhibit angiogenesis.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
• IUPAC Name: (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
• InChIKey: ZTVSGQPHMUYCRS-SWLSCSKDSA-N
• INCHI: 1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
• Isómeros SMILES: CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C
• Peso molecular: 230.3
• Reaxy-Rn: 2655855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2655855&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Butenolides Enol esters Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Naphthofuran - 2-furanone - Dihydrofuran - Enol ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

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

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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K562 (73714 Activities)

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U-937 (7138 Activities)

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HepG2 (196354 Activities)

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Jurkat (10389 Activities)

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Objetivos asociados (no humanos)

PC-12 (7051 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°C): 170℃
• Punto de ebullición (°C): 405.0±44.0 °C
• Punto de fusión (°C): 121-123 °C
• Peso molecular: 230.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 230.131 Da
• Monoisotopic Mass: 230.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 481.000
• 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