Pteryxin - ≥98% , CAS No.13161-75-6

CAS: 13161-75-6 Cat. No.: P412629 Fórmula: C₂₁H₂₂O₇ Peso molecular: 386.4 PubChem CID: 5281425

GRADE & PURITY ≥98%

Synonyms

(+)-(3'R,4'R)-3'-ACETYL-4'-ANGELOYLKHELLACTONE | 2-Butenoic acid, 2-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(Z)))- | UNII-C1G8A9744Z | AKOS015969719 | AC1NQYG8 | [(9R,10R)-9-a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Pteryxin Pteryxin ((+)-Pteryxin), a dihydropyranocoumarin derivative found in Apiaceae family, is a potent inhibitor of butyrylcholinesterase (BChE) with IC50 of 12.96 μg/ml. Pteryxin inhibits LPS-induced nitric oxide production in mouse peritoneal macrophages with IC50 of 20 µM. Pteryxin is potential for Alzheimer's disease (AD) treatment.

Targets

BChE (Cell-free assay); nitric oxide (in mouse peritoneal macrophages) 12.96 μM; 20 μM

Specifications

Sinónimos

(+)-(3'R,4'R)-3'-ACETYL-4'-ANGELOYLKHELLACTONE | 2-Butenoic acid, 2-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(Z)))- | UNII-C1G8A9744Z | AKOS015969719 | AC1NQYG8 | [(9R,10R)-9-a

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Pteryxin ((+)-Pteryxin), a dihydropyranocoumarin derivative found in Apiaceae family, is a potent inhibitor of butyrylcholinesterase (BChE) with IC50 of 12.96 μg/ml. Pteryxin inhibits LPS-induced nitric oxide production in mouse peritoneal macrophages wit

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Propriedades do produto

• ALogP: 3.502
• Ligação rotativa: 5

Nomes e identificadores

• Pubchem Sid: 504763356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763356
• Sorrisos canónicos: CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
• IUPAC Name: [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
• InChIKey: LYUZYPKZQDYMEE-YRCPKEQFSA-N
• INCHI: 1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
• SMILES isoméricas: C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
• PubChem CID: 5281425
• Peso molecular: 386.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: Pyranochromenes 2,2-dimethyl-1-benzopyrans Pyranones and derivatives Fatty acid esters Alkyl aryl ethers Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Fatty acid ester - Pyranone - Dicarboxylic acid or derivatives - Pyran - Fatty acyl - Benzenoid - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• External Descriptors: coumarins

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

Alvos associados (humanos)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

Alvos associados (não humanos)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (258.79 mM)
• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 258.79917184265
• Água (mg/mL) Solubilidade máxima: -1
• Peso molecular: 386.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 386.137 Da
• Monoisotopic Mass: 386.137 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1