Berberine Sulfate Hydrate - ≥98%(HPLC) , CAS No.316-41-6

CAS: 316-41-6 Cat. No.: B137177 Peso molecular: 768.79 Beilstein Registry Number: 27500 Número EC: 206-258-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

AI3-61947 | Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydr0-9,10-dimethoxy-, sulfate (2:1) | DTXSID70977452 | FST3E667FF | Berberin sulfate | Neutral berberine sulfate | Berberal | BERBERINE SULFATE [WHO-DD] | 9,10-Dimethoxy-5,6-dihydro-[1,3]di

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AI3-61947 | Benzo(g)-1, 3-benzodioxolo(5, 6-a)quinolizinium, 5, 6-dihydr0-9, 10-dimethoxy-, sulfate (2:1) | DTXSID70977452 | FST3E667FF | Berberin sulfate | Neutral berberine sulfate | Berberal | BERBERINE SULFATE [WHO-DD] | 9, 10-Dimethoxy-5, 6-dihydro-[1, 3]di

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488180977
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180977
• Sonrisas canónicas: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]
• IUPAC Name: 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;sulfate
• InChIKey: OJVABJMSSDUECT-UHFFFAOYSA-L
• INCHI: 1S/2C20H18NO4.H2O4S/c2*1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h2*3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
• Isómeros SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]
• RTECS: DR9867300
• Peso molecular: 768.79
• Beilstein: 27500
• Reaxy-Rn: 3877732
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3877732&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Protoberberine alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Protoberberine alkaloids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protoberberine alkaloids and derivatives
• Alternative Parents: Isoquinolines and derivatives Benzodioxoles Anisoles Alkyl aryl ethers Pyridinium derivatives Organic sulfate salts Organic sulfuric acids and derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Protoberberine skeleton - Isoquinoline - Benzodioxole - Anisole - Alkyl aryl ether - Pyridine - Pyridinium - Benzenoid - Organic sulfate salt - Organic sulfuric acid or derivatives - Heteroaromatic compound - Organoheterocyclic compound - Acetal - Ether - Azacycle - Oxacycle - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Peso molecular: 768.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 768.199 Da
• Monoisotopic Mass: 768.199 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

XLogP3

Referencias

1. Qing Li, Yang Liu, Sili Liu, Shiqi Zhang, Xinke Yu, Zhili Wan, Yang Yuan, Paul Van der Meeren, Xiaoquan Yang.  (2025)  All-natural aggregation-induced emission-active glycyrrhizic acid hydrogels for drug-resistant bacteria-infected wound healing.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.162677]