(4R)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID: 1009344
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| Topological Polar Surface Area | 85.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IZWGYTYFDIKNKH-JOCHJYFZSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-Kuguacin B |
| Heavy Atom Count | 31.0 |
| Compound Name | (4R)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile |
| Description | Kuguacin b is a member of the class of compounds known as phenol ethers. Phenol ethers are aromatic compounds containing an ether group substituted with a benzene ring. Kuguacin b is practically insoluble (in water) and a moderately basic compound (based on its pKa). Kuguacin b can be found in bitter gourd, which makes kuguacin b a potential biomarker for the consumption of this food product. |
| Exact Mass | 418.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3/t22-/m1/s1 |
| Smiles | CC1(CC2=C([C@@H](C(=C(O2)N)C#N)C3=CC=CC=C3OCC4=CC=C(C=C4)F)C(=O)C1)C |
| Xlogp | 4.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H23FN2O3 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all