4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H-pyran-2-one
PubChem CID: 54680478
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| Compound Synonyms | Bisnoryangonin, Bis-noryangonin, 13709-27-8, YANGONIN, BIS-NOR-, 4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyran-2-one, NSC212501, 4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H-pyran-2-one, AC1NQZFH, 4-hydroxy-6-((E)-2-(4-hydroxyphenyl)ethenyl)-2H-pyran-2-one, CHEMBL4066356, SCHEMBL13660630, CHEBI:29547, DTXSID301038265, NSC-212501, 4-Hydroxy-6-(4-hydroxystyryl)-2-pyrone, EN300-28226426, (E)-4-Hydroxy-6-(4-hydroxystyryl)-2H-pyran-2-one, (e)-6-(4-hydroxystyryl)-4-hydroxy-2h-pyran-2-one, Q27110139, Z2740389838, 4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]pyran-2-one, 989-155-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | Occcccc6))/C=C/cccO)cc=O)o6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Bisnoryangonin is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. Bisnoryangonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Bisnoryangonin can be found in a number of food items such as pepper (c. baccatum), celeriac, french plantain, and olive, which makes bisnoryangonin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyran-2-one |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Styrenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O4 |
| Scaffold Graph Node Bond Level | O=c1cccc(C=Cc2ccccc2)o1 |
| Inchi Key | ORVQWHLMVLOZPX-ZZXKWVIFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-Hydroxy-6-(4-hydroxystyryl)-2-pyrone, Bis-noryangonin, Bisnoryangonin, bisnoryangonin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/c, c=O, cO, coc |
| Compound Name | 4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H-pyran-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 230.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C2=CC(=CC(=O)O2)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Styrenes |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10556516