Senkyunolide I - Moligand™,≥98% , CAS No.94596-28-8

CAS: 94596-28-8 Cat. No.: S412878 Molecular Weight: 224.25 PubChem CID: 11521428

GRADE & PURITY Moligand™, ≥98%

Synonyms

Ligustilidiol, (Z)- | A14854 | Trans-6,7-dihydroxyligustilide | 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6alpha,7beta)- | 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel- | senkyuno

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Senkyunolide I (SEI, SENI) is an orally active compound isolated from Ligusticum chuanxiong with analgesic, anti-migraine, neuroprotective, anti-oxidation and anti-apoptosis activities. Senkyunolide I (SEI, SENI) up-regulates the phosphorylation ofErk1/2and inducesNrf2nuclear translocation with enhanced HO-1 and NQO1 expressions. Senkyunolide I (SEI, SENI) promotes the ratio ofBcl-2/Baxand inhibits the expressions of cleavedcaspase 3andcaspase 9.

Targets

Erk1 ; Erk2 ; Nrf2 ; Bcl-2/Bax ; Caspase-3 33829,

Specifications

Synonyms

Ligustilidiol, (Z)- | A14854 | Trans-6, 7-dihydroxyligustilide | 1(3H)-Isobenzofuranone, 3-butylidene-4, 5, 6, 7-tetrahydro-6, 7-dihydroxy-, (3Z, 6alpha, 7beta)- | 1(3H)-Isobenzofuranone, 3-butylidene-4, 5, 6, 7-tetrahydro-6, 7-dihydroxy-, (3Z, 6R, 7R)-rel- | senkyuno

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Senkyunolide I (SEI, SENI) is an orally active compound isolated from Ligusticum chuanxiong with analgesic, anti-migraine, neuroprotective, anti-oxidation and anti-apoptosis activities. Senkyunolide I (SEI, SENI) up-regulates the phosphorylation of Erk1/2

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Product Properties

• ALogP: 1.316
• HBD Count: 2
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 504766513
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766513
• Canonical Smiles: CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
• IUPAC Name: (3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
• InChIKey: DQNGMIQSXNGHOA-JXQVETIVSA-N
• INCHI: 1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1
• Isomeric SMILES: CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
• PubChem CID: 11521428
• Molecular Weight: 224.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Butenolides Enol esters Enoate esters Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - 2-furanone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enol ester - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (445.93 mM)
• Sensitivity: light sensitive
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 445.930880713489
• Water(mg / mL) Max Solubility: -1
• Molecular Weight: 224.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.105 Da
• Monoisotopic Mass: 224.105 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 367.000
• 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