Danielone
PubChem CID: 146167
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| Compound Synonyms | Danielone, 90426-22-5, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone, 3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone, ST766K7C8F, 2,4'-dihydroxy-3',5'-dimethoxyacetophenone, Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-, a-Hydroxyacetosyringone, alpha-Hydroxyacetosyringone, UNII-ST766K7C8F, CHEBI:4316, SCHEMBL1260982, DTXSID00238169, Acetophenone, 2,4'-dihydroxy-3',5'-dimethoxy-, alpha-Hydroxy-3,5-dimethoxy-4-hydroxyacetophenone, Q10854210, 2-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one, 1-(3,5-DIMETHOXY-4-OXIDANYL-PHENYL)-2-OXIDANYL-ETHANONE |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Description | Phytoalexin isolated from the fruits of papaya (Carica papaya). Danielone is found in papaya and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTBAPEIDNUHRNC-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.769 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.857 |
| Synonyms | 2-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-ethanone, 2,4'-Dihydroxy-3',5'-dimethoxyacetophenone, 3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone, a-Hydroxyacetosyringone, Danielone, Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)- |
| Compound Name | Danielone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 212.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9104461999999998 |
| Inchi | InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all