Bergaptol geranyl ether
PubChem CID: 7251175
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| Compound Synonyms | Bergaptol geranyl ether, CHEMBL1571785, SCHEMBL14029418, AKOS024282615, NCGC00017345-02, NCGC00142519-01, 4-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-furo[3,2-g]chromen-2-one |
|---|---|
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of bergamot oiland is also from lemon oil and oils of other Citrus subspecies and carrot (Daucus carota) Bergamottin is a natural furanocoumarin found principally in grapefruit juice. It is also found in the oil of bergamot, from which it was first isolated and from which its name is derived. To a lesser extent, bergamottin is also present in the essential oils of other citrus fruits. Along with the chemically related compound 6?,7?-dihydroxybergamottin, it is believed to be responsible for the grapefruit juice effect in which the consumption of the juice affects the metabolism of a variety of pharmaceutical drugs. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C21H22O4 |
| Inchi Key | DBMJZOMNXBSRED-DHDCSXOGSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 4-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 5-Geranoxypsoralen, 5-Geranyloxypsoralen, Bergamotin, Bergamotine, Bergaptin, Bergaptol geranyl ether, 4-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9ci |
| Compound Name | Bergaptol geranyl ether |
| Kingdom | Organic compounds |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | 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 | CC(=CCC/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all