Neoisoliquiritin
PubChem CID: 14327425
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| Compound Synonyms | Neoisoliquiritin, (E)-3-(4-Hydroxyphenyl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, SCHEMBL25195140, SCHEMBL25209678 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from Glycyrrhiza glabra (licorice), Cicer arietinum (chickpea) and Glycine max (soybean). Neoisoliquiritin is found in many foods, some of which are pulses, chickpea, soy bean, and tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H22O9 |
| Inchi Key | XQWFHGOIUZFQPJ-FPYGCLRLSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Neoisoliquiritin, Neoisoliquiritin, (e)-isomer, Isoliquiritin, 4-((1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl)phenyl beta-D-glucopyranoside |
| Substituent Name | Flavonoid o-glycoside, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Linear 1,3-diarylpropanoid, Hydroxycinnamic acid or derivatives, Cinnamic acid or derivatives, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Acetophenone, Aryl ketone, Styrene, Phenol ether, Benzoyl, Phenol, Fatty acyl, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, 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 | Neoisoliquiritin |
| Kingdom | Organic compounds |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all