Setarin
PubChem CID: 131752308
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| Compound Synonyms | Setarin, CHEBI:173557, 4-prop-1-en-2-yloxychromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=C)Occc=O)occ6cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from Setaria italica (foxtail millet). Setarin is found in cereals and cereal products. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-prop-1-en-2-yloxychromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | UUTFFHNHMRSARV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Setarin, setarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC(=C)C, coc |
| Compound Name | Setarin |
| Kingdom | Organic compounds |
| Exact Mass | 202.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3 |
| Smiles | CC(=C)OC1=CC(=O)OC2=CC=CC=C21 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145