(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID: 6123196
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| Compound Synonyms | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one, 480-70-6, SCHEMBL574845, (2e)-2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-1-benzofuran-3(2h)-one, 4,6-Dihydroxy-2-[(3,4-dihydroxyphenyl)methylene]-3(2H)-benzofuranone, 9CI |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Description | Isolated from Citrus medica (citron). Cernuine is found in lemon and citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one |
| Nih Violation | False |
| Class | Aurone flavonoids |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Molecular Formula | C15H10O6 |
| Inchi Key | WBEFUVAYFSOUEA-YIXHJXPBSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 4,6-Dihydroxy-2-[(3,4-dihydroxyphenyl)methylene]-3(2H)-benzofuranone, 9CI, Aureusidin, Cernuine, 4,6-Dihydroxy-2-[(3,4-dihydroxyphenyl)methylene]-3(2H)-benzofuranone, 9ci |
| Compound Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4+ |
| Smiles | C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(C=C(C=C3O2)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Aurone flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all