Eremophila ketone
PubChem CID: 73802832
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| Compound Synonyms | Eremophila ketone, (.+/-.)-Sesquithuriferone, FKIMAXRXZJXZBA-UHFFFAOYSA-N, REF.: Phytochemistry 72 (2011) 400-408, 1H-3a,6-Methanoazulen-7(4H)-one, hexahydro-3,6,8,8-tetramethyl-, (3.alpha.,3a.alpha.,6.alpha.,8a.alpha.)-, 1H-3a,6-Methanoazulen-7(4H)-one, hexahydro-3,6,8,8-tetramethyl-, (3.alpha.,3a.alpha.,6.alpha.,8a.alpha.)-(.+/-.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC23CCC1C3 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCCC5)C)C=O)C7C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC2CCCC23CCC1C3 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC23CCC1C3 |
| Inchi Key | FKIMAXRXZJXZBA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | eremophila ketone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Eremophila ketone |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-11H,5-9H2,1-4H3 |
| Smiles | CC1CCC2C13CCC(C3)(C(=O)C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059