(5s)-5-Hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one
PubChem CID: 46213178
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| Compound Synonyms | (5s)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O[C@H]CC=O)CCcccccc6))))))))))CCcccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O3 |
| Scaffold Graph Node Bond Level | O=C(CCCCc1ccccc1)CCc1ccccc1 |
| Inchi Key | UNMNJFPAJOHXMT-IBGZPJMESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5-hydroxy-7-(4'-hydroxyphenyl)1-phenyl-3-heptanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cO |
| Compound Name | (5s)-5-Hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| 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/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2/t19-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279