Phellodendrine - 10mM in DMSO , CAS No.104112-82-5

CAS: 104112-82-5 Cat. No.: P420445 分子式: C₂₀H₂₄ClNO₄ 分子量: 377.86 EC番号: 110-086-2 PubChem CID: 59818

グレード＆純度 10mM in DMSO

Synonyms

(12BS)-2,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-5,6,7,8,12B,13-HEXAHYDRO-6-AZATETRAPHEN-6-IUM CHLORIDE|l-(-)-N-Methylcoreximine|Phellodendrine HCl|13a-alpha-BERBINIUM, 2,11-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDE|Phellodendrine chloride|Phellodendrine-chloride|(13aS)-2,11-dihydroxy-3,10-dimethoxy-7-methyl-5,6,7,8,13,13a-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium chloride|Phellodendrine Hydrochloride|(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol;chloride

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Phellodendrine chloride, isolated from the Phellodrndron amurensis, exhibits immunosuppressive and anti-inflammatory activities.
Store at +4°C. The product can be stored for up to 12 months.

仕様

同義語

(12BS)-2,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-5,6,7,8,12B,13-HEXAHYDRO-6-AZATETRAPHEN-6-IUM CHLORIDE | l-(-)-N-Methylcoreximine | Phellodendrine HCl | 13a-alpha-BERBINIUM, 2,11-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDE | Phellodendrine chloride | Phellodendrine-chloride | (13aS)-2,11-dihydroxy-3,10-dimethoxy-7-methyl-5,6,7,8,13,13a-hex もっと見る

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Immunosuppressant and anti-inflammatory agent. Suppresses local semisyngeneic GvH reactions and systemic allogeneic GvH reactions. Active in vivo.

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。

名前と識別子

パブケム・シド

528776698

カノニカル・スマイル

C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC.[Cl-]

IUPAC Name

(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol;chloride

InChIKey

DGLDSNPMIYUWGN-OOJQBDKLSA-N

INCHI

1S/C20H23NO4.ClH/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21;/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23);1H/t16-,21?;/m0./s1

異性体SMILES

C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC.[Cl-]

PubChem CID

59818

分子量

377.86

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: Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tetraalkylammonium salts Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Tetrahydroprotoberberine skeleton - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - 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: 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

化学的性質と物理的性質

• 分子量: 377.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 377.139 Da
• Monoisotopic Mass: 377.139 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3