Leptospermone
PubChem CID: 3083632
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| Compound Synonyms | Leptospermone, 567-75-9, 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione, UNII-2F8XBE046L, 2F8XBE046L, 1,3,5-Cyclohexanetrione, 6-isovaleryl-2,2,4,4-tetramethyl-, (+/-)-LEPTOSPERMONE, CHEMBL4090482, DTXSID80205258, LEPTOSPERMONE, (+/-)-, 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)-1,3,5-cyclohexanetrione, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione, 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-, LEPTOSPERMONE [INCI], SCHEMBL1573209, DTXCID80127749, BDBM50264348, AKOS040752492, AT44531, DB-148618, HY-114991, CS-0064741, NS00126863, Q6528372 |
|---|---|
| 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 |
| Scaffold Graph Node Level | OC1CC(O)CC(O)C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P93836 |
| Iupac Name | 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)CC(=O)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDWYMAHAWHBPPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.618 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.01 |
| Synonyms | leptospermone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Leptospermone |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1265894 |
| Inchi | InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3 |
| Smiles | CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 5. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 7. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514