Phygrine
PubChem CID: 10265686
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| Compound Synonyms | Phygrine, DTXSID501129800, 148139-97-3, 1-[1-Methyl-5-(2-oxopropyl)-2-pyrrolidinyl]-3-(1-methyl-2-pyrrolidinyl)-2-propanone, 1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC1)CC1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | O=CCCCCCN5C)))))))CCCCCN5C))CC=O)C |
| Heavy Atom Count | 20.0 |
| Description | Alkaloid from roots and aerial parts of Physalis alkekengi (winter cherry), the famine food Physalis angulata (cutleaf ground cherry), Physalis philadelphica (tomatillo), Physalis peruviana (Cape gooseberry), Physalis pubescens (ground cherry) and Physalis pruinosa (strawberry tomato) |
| Scaffold Graph Node Level | OC(CC1CCCN1)CC1CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H28N2O2 |
| Scaffold Graph Node Bond Level | O=C(CC1CCCN1)CC1CCCN1 |
| Inchi Key | UBFAEXSSMSJTQV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | phygrine, phygrine(bis-hygrine) |
| Substituent Name | Alkaloid or derivatives, Hygrine, N-alkylpyrrolidine, Beta-aminoketone, Pyrrolidine, Tertiary aliphatic amine, Tertiary amine, Ketone, Azacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Phygrine |
| Kingdom | Organic compounds |
| Exact Mass | 280.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28N2O2/c1-12(19)9-14-6-7-15(18(14)3)11-16(20)10-13-5-4-8-17(13)2/h13-15H,4-11H2,1-3H3 |
| Smiles | CC(=O)CC1CCC(N1C)CC(=O)CC2CCCN2C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkaloids and derivatives |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference:ISBN:9788172362461