8-Oxoepiberberine - ≥99% , CAS No.19716-60-0

CAS: 19716-60-0 Cat. No.: O650617 Formula: C₂₀H₁₇NO₅ Peso molecolare: 351.35 PubChem CID: 12799036

GRADE & PURITY ≥99%

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

8-Oxoepiberberine is an alkaloid metabolite in the plasma after oral administration of Zuojin formula, a traditional chinese medicine used to treat gastrointestinal disease.

Form:Solid

Specifications

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

8-Oxoepiberberine is an alkaloid metabolite in the plasma after oral administration of Zuojin formula, a traditional chinese medicine used to treat gastrointestinal disease.

Condizioni di conservazione di stoccaggio

Protected from light,Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC

IUPAC Name

16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one

InChIKey

PJTYPIGQKDTERS-UHFFFAOYSA-N

INCHI

1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3

Isomeri SMILES

COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC

PubChem CID

12799036

Termini MeSH

16,17-dimethoxy-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one;oxyepiberberine

Peso molecolare

351.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Benzodioxoles Anisoles Pyridinones Alkyl aryl ethers Vinylogous esters Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Benzodioxole - Anisole - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Lactam - Oxacycle - Acetal - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

Proprietà chimiche e fisiche

• Solubilità: DMSO : 16.67 mg/mL (47.45 mM; ultrasonic and warming and heat to 60°C)
• Peso molecolare: 351.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 351.111 Da
• Monoisotopic Mass: 351.111 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 607.000
• 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