2'-Methoxy-4'-hydroxydihydrochalcone
PubChem CID: 42607666
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| Compound Synonyms | 2'-Methoxy-4'-hydroxydihydrochalcone, LMPK12120444, 1-(2-methoxy-4-hydroxyphenyl)-3-phenyl-1-propanone, 1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one, 145544-40-7 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Description | 2'-methoxy-4'-hydroxydihydrochalcone is a member of the class of compounds known as cinnamylphenols. Cinnamylphenols are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Thus, 2'-methoxy-4'-hydroxydihydrochalcone is considered to be a flavonoid lipid molecule. 2'-methoxy-4'-hydroxydihydrochalcone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2'-methoxy-4'-hydroxydihydrochalcone can be found in black crowberry, which makes 2'-methoxy-4'-hydroxydihydrochalcone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSEOFFVAVSWEAR-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.81 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.231 |
| Compound Name | 2'-Methoxy-4'-hydroxydihydrochalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5257346210526315 |
| Inchi | InChI=1S/C16H16O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,17H,7,10H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)O)C(=O)CCC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyptis Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients