4,5-Dihydroxy-3-methoxycinnamaldehyde
PubChem CID: 443703
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 249647-14-1, 4,5-dihydroxy-3-methoxycinnamaldehyde, SCHEMBL151754, DTXSID001313359 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Description | 5-hydroxy-coniferaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxy-coniferaldehyde can be found in a number of food items such as tronchuda cabbage, bitter gourd, swiss chard, and bayberry, which makes 5-hydroxy-coniferaldehyde a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEHPLRVWOHZKCS-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -4.748 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.677 |
| Compound Name | 4,5-Dihydroxy-3-methoxycinnamaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.837196057142857 |
| Inchi | InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3 |
| Smiles | COC1=CC(=CC(=C1O)O)C=CC=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients