Flavesone
PubChem CID: 15800949
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| Compound Synonyms | Flavesone, 22595-45-5, UNII-9X167ZSG8Z, 9X167ZSG8Z, 2,2,4,4-TETRAMETHYL-6-(2-METHYL-1-OXOPROPYL)-1,3,5-CYCLOHEXANETRIONE, 6-Isobutyryl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione, 1,3,5-Cyclohexanetrione, 6-isobutyryl-2,2,4,4-tetramethyl-, DTXSID10177116, 1,3,5-Cyclohexanetrione, 2,2,4,4,-tetramethyl-6-(2-methyl-1-oxopropyl)-, 2,2,4,4-TETRAMETHYL-6-(2-METHYLPROPANOYL)CYCLOHEXANE-1,3,5-TRIONE, 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(2-methyl-1-oxopropyl)-, FLAVESONE [INCI], SCHEMBL1573381, DTXCID0099607, AT44538, DB-148617, Q27273328 |
|---|---|
| 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 | CCC=O)CC=O)CC)C)C=O)CC6=O))C)C)))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(O)CC(O)C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O4 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)CC(=O)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEOCEPNBYPGWGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.262 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.588 |
| Synonyms | flavesone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Flavesone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| 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 | -2.9670219999999996 |
| Inchi | InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3 |
| Smiles | CC(C)C(=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
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FOUND_INto/from Callistemon Rigidus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700986 - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 4. Outgoing r'ship
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FOUND_INto/from Eucalyptus Urophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 6. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10746884 - 8. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 9. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643800 - 10. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514