Isoleptospermone
PubChem CID: 59518515
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| Compound Synonyms | Isoleptospermone, Adleptospermone, I1GHU5G4KJ, 2,2,4,4-Tetramethyl-6-(2-methylbutanoyl)cyclohexane-1,3,5-trione, Isoleptospermone [INCI], UNII-I1GHU5G4KJ, 5009-05-2, 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(2-methyl-1-oxobutyl)-, 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(2-methylbutyryl)-, 2,2,4,4-tetramethyl-6-(2-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione, iso-Leptospermone, 7375-66-8, SCHEMBL11366019, DTXSID90732303, CHEBI:174520, ZDZMTTISWJCOAE-UHFFFAOYSA-N, AKOS040752115, Q27280248 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)CC(C)C1 |
| Np Classifier Class | Simple cyclic polyketides |
| Deep Smiles | CCCC=O)CC=O)CC)C)C=O)CC6=O))C)C)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Leptospermum scoparium (red tea). Isoleptospermone is found in tea. |
| Scaffold Graph Node Level | OC1CC(O)CC(O)C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4,4-tetramethyl-6-(2-methylbutanoyl)cyclohexane-1,3,5-trione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)CC(=O)C1 |
| Inchi Key | ZDZMTTISWJCOAE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,2,4,4-Tetramethyl-6-(2-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione, iso-leptospermone, isoleptospermone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Isoleptospermone |
| Kingdom | Organic compounds |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-9H,7H2,1-6H3 |
| Smiles | CCC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Monocyclic monoterpenoids |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Urophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 4. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 5. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514