Schizandrol B - analytical standard , CAS No.58546-55-7

CAS: 58546-55-7 Cat. No.: S304063 Formula: C₂₈H₃₄O₉ Peso molecolare: 514.58 PubChem CID: 6438572

GRADE & PURITY Analytical standard

Synonyms

Schisandrer B | (hydroxy-tetramethoxy-dimethyl-[?]yl) (Z)-2-methylbut-2-enoate | AC-34853 | Wuweizi ester B | Gomisin B | 2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO(3,4)CYCLOOCTA(1,2-F)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

Schisandrer B | (hydroxy-tetramethoxy-dimethyl-[?]yl) (Z)-2-methylbut-2-enoate | AC-34853 | Wuweizi ester B | Gomisin B | 2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO(3,4)CYCLOOCTA(1,2-F)

Specifiche e purezza

analytical standard

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Grado

Standard analitico

Nomi e identificatori

• Pubchem Sid: 508812314
• Sorrisi canonici: CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
• IUPAC Name: [(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
• InChIKey: BKGUPIVDQHHVMV-RZGKOBFOSA-N
• INCHI: 1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
• Isomeri SMILES: C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC
• PubChem CID: 6438572
• Peso molecolare: 514.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Dibenzocyclooctadiene lignans Benzodioxoles Anisoles Fatty acid esters Alkyl aryl ethers Tertiary alcohols Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Dibenzocyclooctane lignan - Benzodioxole - Anisole - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Benzenoid - Enoate ester - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Ether - Acetal - Organoheterocyclic compound - Carbonyl group - Alcohol - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• External Descriptors: Lignans

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

Obiettivi associati (non umani)

Human immunodeficiency virus 1 (70413 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di infiammabilità (°C): 206.4℃
• Punto di ebollizione (°C): 638.6℃ at 760 mmHg
• Peso molecolare: 514.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 514.22 Da
• Monoisotopic Mass: 514.22 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 832.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Riferimenti

1. Xiao-Hua Zhang, Hai-Long Wu, Xiao-Li Yin, Yong Li, Xiang-Dong Qing, Hui-Wen Gu, Chao Kang, Ru-Qin Yu.  (2016)  Exploiting third-order advantage using four-way calibration method for direct quantitative analysis of active ingredients of Schisandra chinensis in DMEM by processing four-way excitation–emission-solvent fluorescence data.  CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS,      [PMID:] [10.1016/j.chemolab.2016.04.008]

2. Yifan Ding, Na Guo, Yuhan Jiang, Sihan Liu, Tongpei Zhou, Haoyun Bai, Yanni Lv, Shengli Han, Langchong He.  (2024)  Establishment of cluster of differentiation 20 immobilized cell membrane chromatography for the screening of active antitumor components in traditional Chinese medicine.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38552371] [10.1016/j.chroma.2024.464845]