Palmatina - padrão analítico, ≥97% , CAS No.3486-67-7

CAS: 3486-67-7 Cat. No.: P111383 Fórmula: C₂₁H₂₂NO₄+ Peso molecular: 352.4

GRADE & PURITY Analytical standard, Moligand™, ≥97%

Synonyms

KBio2_007496 | PALMITINE | 7,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxyberbinium | KBio1_001659 | KBio3_001854 | Palmatine-chloride | KBioGR_001469 | PALMATINE (NEGATIVE MARKER) (CONSTITUENT OF GOLDENSEAL) | 5-21-06-00202 (Beilstein Handbook Reference) | K

Storage

Protected from light,Room temperature

Shipped In

Normal

Visão geral

Palmatine is an orally active and irreversible indoleamine 2,3-dioxygenase 1 (IDO-1) inhibitor with IC50s of 3 μM and 157μM against HEK 293-hIDO-1 and rhIDO-1, respectively. Palmatine can also inhibit West Nile virus (WNV) NS2B-NS3 protease in an uncompetitive manner with an IC50 of 96 μM. Palmatine shows anti-cancer, anti-oxidation, anti-inflammatory, neuroprotection, antibacterial, anti-viral activities

Specifications

Sinónimos

KBio2_007496 | PALMITINE | 7,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxyberbinium | KBio1_001659 | KBio3_001854 | Palmatine-chloride | KBioGR_001469 | PALMATINE (NEGATIVE MARKER) (CONSTITUENT OF GOLDENSEAL) | 5-21-06-00202 (Beilstein Handbook Reference) | K

Especificações e pureza

padrão analítico, ≥97%

Condições de armazenamento de armazenamento

Protected from light,Room temperature

Enviado em

Normal

Grau

Moligand™, Padrão analítico

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

528776715

Sorrisos canónicos

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

IUPAC Name

2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

InChIKey

QUCQEUCGKKTEBI-UHFFFAOYSA-N

INCHI

1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1

SMILES isoméricas

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

Peso molecular

352.4

Reaxy-Rn

1555498

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1555498&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Protoberberine alkaloids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protoberberine alkaloids and derivatives
• Alternative Parents: Isoquinolines and derivatives Anisoles Alkyl aryl ethers Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Isoquinoline - Anisole - Alkyl aryl ether - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Sensibilidade: Light sensitive
• Peso molecular: 352.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 352.155 Da
• Monoisotopic Mass: 352.155 Da
• Topological Polar Surface Area: 40.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 475.000
• 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