3,5,7-Trimethylepicatechin
PubChem CID: 68795442
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| Compound Synonyms | 3,5,7-Trimethylepicatechin, SCHEMBL3805652 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | 3,5,7-trimethylepicatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,5,7-trimethylepicatechin can be found in chinese cinnamon, which makes 3,5,7-trimethylepicatechin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2-diol |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C18H20O6 |
| Inchi Key | GZARPSIXRIMXRD-QZTJIDSGSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,5,7-Trimethylepicatechin, 5,7,3-Trimethyl-(-)-epicatechin |
| Compound Name | 3,5,7-Trimethylepicatechin |
| Kingdom | Organic compounds |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-17(23-3)18(24-16(12)8-11)10-4-5-13(19)14(20)6-10/h4-8,17-20H,9H2,1-3H3/t17-,18-/m1/s1 |
| Smiles | CO[C@@H]1CC2=C(C=C(C=C2OC)OC)O[C@@H]1C3=CC(=C(C=C3)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechins |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all