Epoxyartemisia ketone
PubChem CID: 11816089
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| Compound Synonyms | Epoxyartemisia ketone, 1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one, 5,6-Epoxy-3,3,6-trimethyl-1-hepten-4-one, 79507-83-8, SCHEMBL11062525, CHEBI:195786, DTXSID401210177, 1-(3,3-Dimethyl-2-oxiranyl)-2,2-dimethyl-3-buten-1-one, 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one, 9CI, 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one-epoxyartemisia ketone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Irregular monoterpenoids |
| Deep Smiles | C=CCC=O)COC3C)C)))))C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Artemisia vulgaris (mugwort). Epoxyartemisia ketone is found in mugwort. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | VDWHYKNCKVKWIG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one-epoxyartemisia ketone, 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one, 9CI, 5,6-Epoxy-3,3,6-trimethyl-1-hepten-4-one, Epoxyartemisia ketone, 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one, 9ci, 5,6-epoxy-3,3,6-trimethyl-1-hepten-4-one |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(=O)C1OC1(C)C |
| Compound Name | Epoxyartemisia ketone |
| Kingdom | Organic compounds |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3 |
| Smiles | CC1(C(O1)C(=O)C(C)(C)C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Indica (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all