Graveolinine
PubChem CID: 11044132
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| Compound Synonyms | Graveolinine, 4179-37-7, 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline, 8J9MPP91DN, 2-(1,3-benzodioxol-5-yl)-4-methoxy-quinoline, UNII-8J9MPP91DN, Quinoline, 2-(1,3-benzodioxol-5-yl)-4-methoxy-, 2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline, 2-(1,3-Benzodioxol-5-yl)-4-methoxyquinoline, 9CI, Oprea1_242467, CHEMBL2205100, SCHEMBL25286396, CHEBI:173977, DTXSID201261279, BDBM50540148, NS00094217, AE-562/12222929, 2-(Benzo[d][1,3]dioxol-5-yl)-4-methoxyquinoline |
|---|---|
| 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 | C1CCC2CC(C3CCC4CCCC4C3)CCC2C1 |
| Deep Smiles | COcccncc6cccc6)))))))cccccc6)OCO5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2NC(C3CCC4OCOC4C3)CCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO3 |
| Scaffold Graph Node Bond Level | c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1 |
| Inchi Key | QGCORDIPOBZNKC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-(1,3-Benzodioxol-5-yl)-4-methoxyquinoline, 9ci, graveolinine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cOC, cnc |
| Compound Name | Graveolinine |
| Kingdom | Organic compounds |
| Exact Mass | 279.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3 |
| Smiles | COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quinolines and derivatives |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042053