Pratenol A
PubChem CID: 131752876
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| Compound Synonyms | Pratenol A, CHEBI:168178, 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methyluran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3CCCCC3C2)C1 |
| Deep Smiles | O=CC=CCO5)C)O))C=COccC6)cccc6)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Trifolium pratense (red clover). Pratenol A is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2COC3CCCCC3C2)CO1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methylfuran-2-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2=COc3ccccc3C2)CO1 |
| Inchi Key | AICICGKRUHSXCE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | pratenol a |
| Esol Class | Soluble |
| Functional Groups | cO, cOC=C(C)C1=CC(=O)OC1(C)O |
| Compound Name | Pratenol A |
| Kingdom | Organic compounds |
| Exact Mass | 260.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 260.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3 |
| Smiles | CC1(C(=CC(=O)O1)C2=COC3=C(C2)C=CC(=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1-benzopyrans |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042145