Puerol A
PubChem CID: 14691941
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Puerol A, 152784-32-2, 3-(2,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H-furan-5-one, PuerolA, 3-(2,4-dihydroxyphenyl)-2-((4-hydroxyphenyl)methyl)-2H-furan-5-one, CHEMBL3609498, SCHEMBL15537414, CGA78432, AKOS032962622, 112343-15-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C(C2CCCCC2)C1 |
| Deep Smiles | Occcccc6))CCOC=O)C=C5cccccc6O)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C(CC2CCCCC2)O1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(c2ccccc2)C(Cc2ccccc2)O1 |
| Inchi Key | AYXZYYUMEUUTRQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | puerol a |
| Esol Class | Soluble |
| Functional Groups | cC1=CC(=O)OC1, cO |
| Compound Name | Puerol A |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| 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/C17H14O5/c18-11-3-1-10(2-4-11)7-16-14(9-17(21)22-16)13-6-5-12(19)8-15(13)20/h1-6,8-9,16,18-20H,7H2 |
| Smiles | C1=CC(=CC=C1CC2C(=CC(=O)O2)C3=C(C=C(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:ISBN:9788172362461