Pulcherrimin
PubChem CID: 70698372
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pulcherrimin, mu-[1,2-di(hydroxy-1kappaO)-4,5-di(hydroxy-2kappaO)-3,6-diisobutylpyrazinediiumato(4-)]diiron(2+), CHEBI:71601 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | CCCccO)[n+]O)cc[n+]6O))O))CCC)C))))))))C.[Fe].[Fe] |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazinium compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dihydroxy-3,6-bis(2-methylpropyl)pyrazine-1,4-diium-2,5-diol, iron |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22Fe2N2O4+2 |
| Scaffold Graph Node Bond Level | c1c[nH+]cc[nH+]1 |
| Inchi Key | PMIFRQOTQQDTGH-UHFFFAOYSA-P |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pulcherrimin |
| Esol Class | Moderately soluble |
| Functional Groups | [Fe], cO, c[n+](c)O |
| Compound Name | Pulcherrimin |
| Exact Mass | 370.028 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 370.028 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.0 |
| Gi Absorption | True |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17, , /h7-8,17H,5-6H2,1-4H3,(H-,15,16,18), , /p+2 |
| Smiles | CC(C)CC1=C([N+](=C(C(=[N+]1O)O)CC(C)C)O)O.[Fe].[Fe] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids, Tetramate alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference:ISBN:9788185042114