Hyperenone A
PubChem CID: 354049
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| Compound Synonyms | Hyperenone A, NSC604173, 2-methoxy-3-(2-methylbut-3-en-2-yl)-6-phenylpyran-4-one, Isolate from Hypericum Mysorense plant, NSC-604173, 96608-94-5, 3-(1,1-dimethylallyl)-2-methoxy-6-phenyl-pyran-4-one, 4H-Pyran-4-one,1-dimethyl-2-propenyl)-2-methoxy- 6-phenyl |
|---|---|
| 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 | CC1CCCC(C2CCCCC2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | C=CCccOC))occc6=O)))cccccc6))))))))))C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCOC(C2CCCCC2)C1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-3-(2-methylbut-3-en-2-yl)-6-phenylpyran-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O3 |
| Scaffold Graph Node Bond Level | O=c1ccoc(-c2ccccc2)c1 |
| Inchi Key | CCCULUWXVWYUFL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | hyperenone a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cOC, coc |
| Compound Name | Hyperenone A |
| Exact Mass | 270.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 270.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=C(OC(=CC1=O)C2=CC=CC=C2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042138