Pedicellatin
PubChem CID: 54712716
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| Compound Synonyms | 89647-75-6, Pedicellatin, 4-Hydroxy-5,6-dihydro-6-(4-hydroxyphenyl)-2-pyrone, DTXSID601008916, 4-hydroxy-5,6-dihydro--6(4-hydroxyphenyl)2-pyrone, 2H-Pyran-2-one, 5,6-dihydro-4-hydroxy-6-(4-hydroxyphenyl)-, 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-pyran-4-one |
|---|---|
| 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(C2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | OC=CC=O)OCC6)cccccc6))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCC(C2CCCCC2)O1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydropyran-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(c2ccccc2)O1 |
| Inchi Key | ZYKCJKCJUYTNHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pedicellatin |
| Esol Class | Soluble |
| Functional Groups | O=C1C=C(O)CCO1, cO |
| Compound Name | Pedicellatin |
| Exact Mass | 206.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 206.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10O4/c12-8-3-1-7(2-4-8)10-5-9(13)6-11(14)15-10/h1-4,6,10,12-13H,5H2 |
| Smiles | C1C(OC(=O)C=C1O)C2=CC=C(C=C2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Pedicellata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114