1-N-methylalbonoursin
PubChem CID: 13858913
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-N-methylalbonoursin, (3Z,6E)-3-benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione, CHEMBL512794, CHEBI:208260, BS-1529, (3Z,6E)-1-N-Methylalbonoursin, M145724 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C(CC2CCCCC2)CC1C |
| Np Classifier Class | Simple diketopiperazine alkaloids |
| Deep Smiles | CC/C=cc=O)[nH]/c=Ccccccc6)))))))/c=O)n6C))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | CC1NC(O)C(CC2CCCCC2)NC1O |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z,6E)-3-benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2O2 |
| Scaffold Graph Node Bond Level | C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O |
| Inchi Key | CTZGZVHXTTYHAK-QWWBJACISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-n-methylalbonoursin |
| Esol Class | Soluble |
| Functional Groups | c=O, c[nH]c, cn(c)C |
| Compound Name | 1-N-methylalbonoursin |
| Exact Mass | 270.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10-,14-9+ |
| Smiles | CC(C)/C=C/1\C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)N1C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lolium Perenne (Plant) Rel Props:Reference:ISBN:9788172362461