Xanthoxoline
PubChem CID: 5376586
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| Compound Synonyms | Xanthoxoline, 17014-43-6, 9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-, 1-hydroxy-2,3-dimethoxy-10H-acridin-9-one, 9-Acridanone, 1-hydroxy-2,3-dimethoxy-, 1-Hydroxy-2,3-dimethoxyacridan-9-one, DTXSID10168807, Xanthoxotin, DTXCID3091298, XX163679, 1-Hydroxy-2,3-dimethoxy-9(10H)-acridinone # |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Xanthoxotin is a member of the class of compounds known as acridones. Acridones are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Xanthoxotin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoxotin can be found in wild celery, which makes xanthoxotin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-2,3-dimethoxy-10H-acridin-9-one |
| Nih Violation | False |
| Class | Quinolines and derivatives |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Benzoquinolines |
| Molecular Formula | C15H13NO4 |
| Inchi Key | CYPILPIHKOUTNO-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Compound Name | Xanthoxoline |
| Kingdom | Organic compounds |
| Exact Mass | 271.084 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 271.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 271.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H13NO4/c1-19-11-7-10-12(14(18)15(11)20-2)13(17)8-5-3-4-6-9(8)16-10/h3-7,18H,1-2H3,(H,16,17) |
| Smiles | COC1=C(C(=C2C(=C1)NC3=CC=CC=C3C2=O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Acridones |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all