3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one
PubChem CID: 131751227
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CNCO)Ccccccc6))))))CCC6=O))O))cccccc6.CNC=Ccccccc6CCC%12=O))O))cccccc6 |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Stilbenes |
| Description | Constituent of Clausena lansium (wampee). Lansimide 2 is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one, (1Z)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O5 |
| Inchi Key | JEXLBHFKFVMTFT-LATCQUSVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lansimide 2 |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)N(C)C(C)O, CO, c/C=CN(C)C(C)=O |
| Compound Name | 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one, (1Z)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one |
| Exact Mass | 576.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.262 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 576.7 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12, 1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3, 2-12,16-17,20H,1H3/b, 12-11- |
| Smiles | CN1/C=C\C2=CC=CC=C2C(C(C1=O)O)C3=CC=CC=C3.CN1C(C(C(C(C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference:ISBN:9788185042145