Bergamottin - ≥97% , CAS No.7380-40-7

CAS: 7380-40-7 Cat. No.: B757586 Fórmula: C₂₁H₂₂O₄ Peso molecular: 338.40 Beilstein Registry Number: 1353914 Número CE: 639-137-1

GRADE & PURITY ≥97%

Synonyms

5-Geranoxypsoralen | Bergamotine | Bergaptin

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Bergamottin is a potent and competitive CYP1A1 inhibitor with a Ki of 10.703 nM.

Specifications

Sinónimos

5-Geranoxypsoralen | Bergamotine | Bergaptin

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

528769962

Sorrisos canónicos

CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C

IUPAC Name

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

InChIKey

DBMJZOMNXBSRED-OQLLNIDSSA-N

INCHI

1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

SMILES isoméricas

CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C

Peso molecular

338.40

Beilstein

1353914

Reaxy-Rn

1353912

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1353912&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Psoralens Aromatic monoterpenoids 1-benzopyrans Benzofurans Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Linear furanocoumarin - Furanocoumarin - Psoralen - Coumarin - Benzopyran - 1-benzopyran - Monoterpenoid - Aromatic monoterpenoid - Benzofuran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• External Descriptors: furanocoumarin

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: 338.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 338.152 Da
• Monoisotopic Mass: 338.152 Da
• Topological Polar Surface Area: 48.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1