Toddaquinoline
PubChem CID: 11390791
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| Compound Synonyms | toddaquinoline, CHEMBL470880, NKZCRLAOZWABNB-UHFFFAOYSA-, InChI=1/C14H9NO3/c16-10-3-9-2-1-8-4-12-13(18-7-17-12)5-11(8)14(9)15-6-10/h1-6,16H,7H2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | Occnccc6)cccc6ccOCOc5c9 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CNC2C(C1)CCC1CC3OCOC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,3]benzodioxolo[5,6-h]quinolin-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H9NO3 |
| Scaffold Graph Node Bond Level | c1cnc2c(c1)ccc1cc3c(cc12)OCO3 |
| Inchi Key | NKZCRLAOZWABNB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | toddaquinoline |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cO, cnc |
| Compound Name | Toddaquinoline |
| Exact Mass | 239.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H9NO3/c16-10-3-9-2-1-8-4-12-13(18-7-17-12)5-11(8)14(9)15-6-10/h1-6,16H,7H2 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C=CC4=CC(=CN=C43)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
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FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145