Jatrorrhizine Hydrochloride - ≥94% , CAS No.960383-96-4

CAS: 960383-96-4 Cat. No.: J664400 Molecular Weight: 374.8 PubChem CID: 21115138

GRADE & PURITY ≥94%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥94%

Storage

Room temperature

Shipped In

Normal

Purity

≥94%

Names and Identifiers

• Canonical Smiles: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.Cl
• IUPAC Name: 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;hydrochloride
• InChIKey: JKMUUZMCSNHBAX-UHFFFAOYSA-O
• INCHI: 1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H/p+1
• Isomeric SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.Cl
• PubChem CID: 21115138
• Molecular Weight: 374.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 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 1-hydroxy-2-unsubstituted benzenoids Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Isoquinoline - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Pyridine - Pyridinium - Heteroaromatic compound - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 374.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 374.116 Da
• Monoisotopic Mass: 374.116 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 461.000
• 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: 2

XLogP3

References

1. Yingxin Chen, Xiaotong Huang, Lu Li, Junxian Wu, Yongqi Guo, Yachao Yao, Lihua Zhou.  (2022)  Paper mill sludge-based carbon quantum dots as a specifically ratiometric fluorescent probe for the sensitive and selective detection of coptisine.  LUMINESCENCE,  37  (7): (1078-1086).  [PMID:35441456] [10.1002/bio.4260]

2. Lu Shao Hua, Zhang Ming Cai, Zhai Hong Lin, Bi Ke Xin, Zhao Bing Qiang.  (2022)  Rapid Determination in the Quality Control of Chinese Patent Medicine.  Journal of Pharmaceutical Innovation,  17  (4): (1305-1313).  [PMID:] [10.1007/s12247-021-09608-8]

3. Siyuan Sun, Sisi Zhou, Shaowei Lei, Shujie Zhu, Kai Wang, Huidi Jiang, Hui Zhou.  (2019)  Jatrorrhizine reduces 5-HT and NE uptake via inhibition of uptake-2 transporters and produces antidepressant-like action in mice.  XENOBIOTICA,      [PMID:30472912] [10.1080/00498254.2018.1542188]