Pterolactam
PubChem CID: 181561
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| Compound Synonyms | 5-Methoxypyrrolidin-2-one, Pterolactam, 5-Methoxy-2-pyrrolidinone, 63853-74-7, 38072-88-7, (+)-5-Methoxypyrrolidin-2-one, MFCD00192270, 2-Pyrrolidinone, 5-methoxy-, (+)-, 5-methoxy-2-oxo pyrrolidine, 5-Methoxybutyrolactam, 5-methoxypyrrolidinone, 5-methoxy pyrrolidin-2-one, 5-Methoxy-2-pyrrolidinone #, SCHEMBL441623, DTXSID20959021, CHEBI:173415, HY-N1567, NBA07288, AKOS006272183, FG-0405, 2-Methoxy-3,4-dihydro-2H-pyrrol-5-ol, DB-296228, CS-0017116, CS-0255733, EN300-204153, 5-Methoxy-2-oxopyrrolidine, 5-Methoxy-2-pyrrolidone, |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | COCCCC=O)N5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyrrolidines |
| Description | Constituent of Pteridium aquilinum (bracken fern). Pterolactam is found in green vegetables and root vegetables. |
| Scaffold Graph Node Level | OC1CCCN1 |
| Classyfire Subclass | Pyrrolidones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxypyrrolidin-2-one |
| Class | Pyrrolidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrrolidones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NO2 |
| Scaffold Graph Node Bond Level | O=C1CCCN1 |
| Inchi Key | VULIHENHKGDFAB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 5-Methoxy-2-pyrrolidinone, 5-Methoxypyrrolidin-2-one, Pterolactam, 1,6-Diazafluoranthene, Canangine, EL base 1, indeno(1,2,3-Ij)(2,7)naphthyridine, Eupolauridine, pterolactam |
| Esol Class | Very soluble |
| Functional Groups | COC1CCC(=O)N1 |
| Compound Name | Pterolactam |
| Kingdom | Organic compounds |
| Exact Mass | 115.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 115.063 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 115.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7) |
| Smiles | COC1CCC(=O)N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrrolidine-2-ones |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18481011 - 2. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all