Nodakenin - 10mM in DMSO , CAS No.495-31-8

CAS: 495-31-8 Cat. No.: N424271 Summenformel: C₂₀H₂₄O₉ Molekulargewicht: 408.4 EG-Nummer: 683-098-3

GRADE & PURITY 10mM in DMSO

Synonyms

MLS000563463 | (+)-Marmesinin | SMR000232306 | Q-100554 | HY-N0825 | SCHEMBL22099973 | BDBM50242388 | S2KTH28M3N | Nodakenetin, beta-D-glucopyranoside | NODAKENIN [MI] | 2-Bromo-1-ethanol | UNII-S2KTH28M3N | 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(.BETA.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Information

Nodakenin ((+)-Marmesinin), a coumarin compound, acts as anAChEinhibitor that inhibits AChE activity in a dosedependent manner with anIC50 valueof 84.7 μM.

Targets

AChE (Cell-free assay) 84.7 μM

Specifications

Synonyme

MLS000563463 | (+)-Marmesinin | SMR000232306 | Q-100554 | HY-N0825 | SCHEMBL22099973 | BDBM50242388 | S2KTH28M3N | Nodakenetin, beta-D-glucopyranoside | NODAKENIN [MI] | 2-Bromo-1-ethanol | UNII-S2KTH28M3N | 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(.BETA.

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

Nodakenin ((+)-Marmesinin), a coumarin compound, acts as an AChE inhibitor that inhibits AChE activity in a dosedependent manner with an IC50 value of 84.7 μM.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Produkteigenschaften

• ALogP: 0.282
• hba_count: 5
• HBD-Zahl: 4
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 528775708
• Kanonisches Lächeln: CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
• InChIKey: HXCGUCZXPFBNRD-DNLMCPORSA-N
• INCHI: 1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
• Isomere SMILES: CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• Molekulargewicht: 408.4
• Reaxy-Rn: 43873640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43873640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives
      • Subclass Furanocoumarins
        • Ebene5 Linear furanocoumarins
          • Ebene6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: Hexoses O-glycosyl compounds 1-benzopyrans Coumarans Pyranones and derivatives Alkyl aryl ethers Benzenoids Oxanes Heteroaromatic compounds Lactones Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Coumaran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Monosaccharide - Oxane - Heteroaromatic compound - Lactone - Secondary alcohol - Acetal - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Primary alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• External Descriptors: Furanocoumarins

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

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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GLA Tclin Alpha-galactosidase A (5444 Activities)

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Cruzipain (33337 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 82
• DMSO (mM) Maximale Löslichkeit: 200.783958517447
• Molekulargewicht: 408.400 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 408.142 Da
• Monoisotopic Mass: 408.142 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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