Schizandrol B - 10mM in DMSO , CAS No.58546-55-7

CAS: 58546-55-7 Cat. No.: S424897 Formule: C₂₈H₃₄O₉ Poids moléculaire: 514.58 PubChem CID: 6438572

GRADE & PURITY 10mM in DMSO

Synonyms

Schisantherin B|58546-55-7|Gomisin B|Wuweizi ester B|Schisandrer B|97ZTC185XV|UNII-97ZTC185XV|Schisantherin C|CHEBI:81352|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 -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

Schisantherin B | 58546-55-7 | Gomisin B | Wuweizi ester B | Schisandrer B | 97ZTC185XV | UNII-97ZTC185XV | Schisantherin C | CHEBI:81352 | 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]

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Pubchem Sid: 528769792
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 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
• Description: 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

Cibles associées (non humaines)

Human immunodeficiency virus 1 (70413 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°C): 206.4℃
• Point d'ébullition (°C): 638.6℃ at 760 mmHg
• Poids moléculaire: 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