1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one
PubChem CID: 326186
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| Compound Synonyms | 23121-32-6, METHYLXANTHOXYLIN, 2-HYDROXY-4,6-DIMETHOXY-3-METHYLACETOPHENONE, 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one, 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone, Methylxanthoxyline, 3-Methylxanthoxylin, LNH3WA4DXC, NSC-296648, UNII-LNH3WA4DXC, 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone, 1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)-ethanone, Ethanone, 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-, ETHANONE,1-(2-HYDROXY-4,6-DIMETHOXY-3-METHYLPHENYL)-, 4',6'-Dimethoxy-2'-hydroxy-3-methylacetophenone, NSC296648, SPECTRUM200446, CHEMBL1484869, SCHEMBL13601793, DTXSID40315726, CHEBI:169463, CCG-231004, FD68015, HY-W152146, NCGC00096079-01, DA-53022, PD118974, CS-0208587, G89156, EN300-6488483, SR-05000002452, SR-05000002452-1, BRD-K81120886-001-01-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccOC))ccc6C=O)C)))O))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from Java plum blossom (Eugenia jambolana). Methylxanthoxylin is found in fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AAOFJKLTRKOQTQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone, Methylxanthoxylin, methylxanthoxylin, methylxanthoxyline |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3 |
| Smiles | CC1=C(C(=C(C=C1OC)OC)C(=O)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114