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

CAS: 6989-21-5 Cat. No.: A304434 Summenformel: C₁₅H₂₀O Molekulargewicht: 216.32

QUALITÄT & REINHEIT 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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504762389

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Molekulargewicht: 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