XANTHOTOXOL GERANYL ETHER

Iupac Name：9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

Molecular Weight：338.4

Modify Date.: 2022-11-29 04:00

Introduction:

8-Geranyloxypsoralen is a furanocoumarin isolated from grapefruit, acts as a potent inhibitor of P450 3A4 (CYP3A4) with an IC50 of 3.93 μM[1].

Solid

9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one is a terpene lactone.

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1. Names and Identifiers

1.1 Name: XANTHOTOXOL GERANYL ETHER
1.2 Synonyms: (E)-9-((3,7-Dimethyl-2,6-octadienyl)oxy)-7H-furo(3,2-G)(1)benzopyran-7-one 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)- 7H-Furo(3,2-G)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]- 8-Geranopsoralen 8-Geranyloxy psoralen 9-((3,7-Dimethylocta-2,6-dien-1-yl)-oxy)-7H-furo[3,2-g]chromen-7-one 9-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one 9-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one GERANYLOXYPSORALEN, 8- (P)

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

2. Properties

3. Safety and Handling

4. Other Information

4.3 Uses: 8-Geranyloxypsoralen is an anti-bacterial substances that were active against oral bacteria that causes dental caries and periodontitis such as Streptococcus mutans, Prevotella intermedia, and Porphyromonas gingivalis. Also, it is an β-secretase inhibitor.

5. Computational chemical data

Molecular Weight: 338.4g/mol
Molecular Formula: C₂₁H₂₂O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 338.15180918
Monoisotopic Mass: 338.15180918
Complexity: 570
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 48.7
Heavy Atom Count: 25
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAAAAAADASgmAIyDsAABECIAqjSiAICCAAkIAAIiAFGiMgNJzaENR6CO2Kl4BUKqYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==