4-Benzyl-5-hydroxy-1,7-diphenylheptan-3-one
PubChem CID: 102134029
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C(CCCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | OCCC=O)CCcccccc6)))))))))Ccccccc6))))))))CCcccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C(CCCC1CCCCC1)CC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-benzyl-5-hydroxy-1,7-diphenylheptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O2 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)C(CCCc1ccccc1)Cc1ccccc1 |
| Inchi Key | SEMDIZXPDPRXML-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 5-hydroxy-1,7-diphenylheptan-3-one |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 4-Benzyl-5-hydroxy-1,7-diphenylheptan-3-one |
| Exact Mass | 372.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 372.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O2/c27-25(18-16-21-10-4-1-5-11-21)24(20-23-14-8-3-9-15-23)26(28)19-17-22-12-6-2-7-13-22/h1-15,24-25,27H,16-20H2 |
| Smiles | C1=CC=C(C=C1)CCC(C(CC2=CC=CC=C2)C(=O)CCC3=CC=CC=C3)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