Berberine - Moligand™, ≥99% , Inhibitor of CYP2D6, CAS No.2086-83-1, Inhibitor of CYP2D6

CAS: 2086-83-1 Cat. No.: B414323 Fórmula: C₂₀H₁₈NO₄ Peso molecular: 336.37 Número EC: 218-229-1

GRADE & PURITY Moligand™, ≥99%

Synonyms

AKOS002141363 | BERBERINE [VANDF] | CCG-35898 | KBio2_006726 | GNF-PF-4545 | 9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM | CHEBI:16118 | BSPBio_002156 | cid_12456 | SBI-0051613.P002 | NSC646666 | CAS-633-65-8 | ACon1_0019

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product Describtion:

Berberine (Natural Yellow 18) is an alkaloid isolated from the Chinese herbal medicine Huanglian, as an antibiotic. Berberine (Natural Yellow 18) induces reactive oxygen species (ROS) generation and inhibits DNA topoisomerase. Berberine (Natural Yellow 18) has antineoplastic properties.

Specifications

Sinónimos

AKOS002141363 | BERBERINE [VANDF] | CCG-35898 | KBio2_006726 | GNF-PF-4545 | 9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM | CHEBI:16118 | BSPBio_002156 | cid_12456 | SBI-0051613.P002 | NSC646666 | CAS-633-65-8 | ACon1_0019

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

Berberine (Umbellatine), an alkaloid isolated from Rhizoma coptidis, has broad applications, particularly as an antibacterial agent in the clinic.

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of CYP2D6

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

488179694

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179694

Sonrisas canónicas

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

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

InChIKey

YBHILYKTIRIUTE-UHFFFAOYSA-N

INCHI

1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

Isómeros SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

CAS alternativo

2086-83-1

Términos de entrada MeSH

Berberine;Umbellatine

Peso molecular

336.37

Reaxy-Rn

3570374

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3570374&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 Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Isoquinoline - Benzodioxole - Anisole - Alkyl aryl ether - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic cation - 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: a small molecule

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

Objetivos asociados (humanos)

CYP1B1 Tchem Cytochrome P450 1B1 (3 Activities)

Discover Target: CYP1B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2D6 Tclin Cytochrome P450 2D6 (0 Activities)

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (2 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 22.5 mg/mL (66.89 mM); Ethanol: 5 mg/mL (14.86 mM); Water: 1 mg/mL (2.97 mM)
• Sensibilidad: Moisture Sensitive；Light Sensitive
• Peso molecular: 336.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 336.124 Da
• Monoisotopic Mass: 336.124 Da
• Topological Polar Surface Area: 40.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 1
• Complexity: 488.000
• 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: 1