Atractylenolide II - 10mM in DMSO , CAS No.73069-14-4

CAS: 73069-14-4 Cat. No.: A425702 Peso molecular: 232.32

GRADE & PURITY 10mM in DMSO

Synonyms

Asterolide | HY-N0202 | MFCD09037396 | BDBM50241946 | CHEBI:182501 | Atractylenolide II | AS-76824 | C17886 | Q63398440 | AC-34012 | (4aS,8aR,9aS)-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one | (4aS,8aR,9aS)-3,8a-dim

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

AT-II, a major sesquiterpenoids isolated from the dried Rhizome of Atractylodes macrocephala, shows a wide range of biological and pharmacological activities, for example, against insomnia and anxiety, neuroprotective, platelet activation and anti-cancer effect.

Specifications

Sinónimos

Asterolide | HY-N0202 | MFCD09037396 | BDBM50241946 | CHEBI:182501 | Atractylenolide II | AS-76824 | C17886 | Q63398440 | AC-34012 | (4aS, 8aR, 9aS)-3, 8a-dimethyl-5-methylene-4a, 5, 6, 7, 8, 8a, 9, 9a-octahydronaphtho[2, 3-b]furan-2(4H)-one | (4aS, 8aR, 9aS)-3, 8a-dim

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C
• IUPAC Name: (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
• InChIKey: OQYBLUDOOFOBPO-KCQAQPDRSA-N
• INCHI: 1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1
• Isómeros SMILES: CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C
• Peso molecular: 232.32
• Reaxy-Rn: 35506158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35506158&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Eudesmanolides, secoeudesmanolides, and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Eudesmanolides, secoeudesmanolides, and derivatives
• Alternative Parents: Sesquiterpenoids Naphthofurans Butenolides Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Eudesmanolide - Sesquiterpenoid - Naphthofuran - 2-furanone - Dihydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.
• 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)

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 232.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 232.146 Da
• Monoisotopic Mass: 232.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 432.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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