Berberine - Moligand™, 10mM in DMSO , Inhibitor of CYP2D6, CAS No.2086-83-1, Inhibitor of CYP2D6

CAS: 2086-83-1 Cat. No.: B422528 分子式: C₂₀H₁₈NO₄ 分子量: 336.37 EC番号: 218-229-1

GRADE & PURITY Moligand™, 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

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

Specifications

同義語

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

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

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

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of CYP2D6

名前と識別子

パブケム・シド

528771492

カノニカル・スマイル

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

異性体SMILES

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

代替CAS番号

2086-83-1

MeSH用語

Berberine;Umbellatine

分子量

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
    • 分類 Protoberberine alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: 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
• 説明: 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

関連ターゲット（人間）

CYP1B1 Tchem Cytochrome P450 1B1 (3 Activities)

Discover Target: CYP1B1

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)

化学的性質と物理的性質

• 分子量: 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