Rutalinium
PubChem CID: 176456
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| Compound Synonyms | Rutalinium, 27539-40-8, CHEBI:174764, DTXSID601130876, 5-methoxy-2,2,10-trimethyl-3,4-dihydropyrano[2,3-b]quinolin-10-ium-3,7-diol, 2H-Pyrano[2,3-b]quinolinium, 3,4-dihydro-3,7-dihydroxy-5-methoxy-2,2,10-trimethyl-, 3,7-DIHYDROXY-5-METHOXY-2,2,10-TRIMETHYL-2H,3H,4H-PYRANO[2,3-B]QUINOLIN-10-IUM |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCCC3CC2C1 |
| Deep Smiles | COccCCO)COc6[n+]cc%10ccO)cc6))))))C))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from Ruta graveolens (rue), Ruta graveolens sspecies hortensis. Rutalinium is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2NC3OCCCC3CC2C1 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2,2,10-trimethyl-3,4-dihydropyrano[2,3-b]quinolin-10-ium-3,7-diol |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Quinolones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2[nH+]c3c(cc2c1)CCCO3 |
| Inchi Key | YNZXAOOXQYAYLT-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | rutalinium |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC, c[n+](c)C |
| Compound Name | Rutalinium |
| Kingdom | Organic compounds |
| Exact Mass | 290.139 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 290.139 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H19NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,13,19H,8H2,1-4H3/p+1 |
| Smiles | CC1(C(CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084