1-[2,6-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID: 13188898
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| Compound Synonyms | 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one, SCHEMBL110262, DTXSID20863336, BCP31187, LMPK12120518, Phloretin 4'-glucoside, p-Phloridzin, p-Phlorizin, 3,5-Dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from apple leaves. Trilobatin is found in pomes. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSTCPEBQYSOEHV-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.673 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.299 |
| Synonyms | p-Phloridzin, p-Phlorizin, Trilobatin |
| Substituent Name | Flavonoid o-glycoside, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxy-dihydrochalcone, Linear 1,3-diarylpropanoid, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Butyrophenone, Acylphloroglucinol derivative, Phloroglucinol derivative, Benzenetriol, Acetophenone, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol ether, Benzoyl, Phenol, Fatty acyl, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteromonocyclic compound |
| Compound Name | 1-[2,6-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7104122129032264 |
| Inchi | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2 |
| Smiles | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients