Silphiperfol-6-en-5-one
PubChem CID: 91750907
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Silphiperfol-6-en-5-one, (5S,9S)-2,3,5,9-tetramethyltricyclo(6.3.0.01,5)undec-2-en-4-one, (5S,9S)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-2-en-4-one, Q67880098, 77887-60-6 |
|---|---|
| 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 | CC1CCC23CCCC2CCC13 |
| Np Classifier Class | Silphiperfolane sesquiterpenoids |
| Deep Smiles | C[C@H]CCCC5CC[C@]5C)C=O)C=C8C))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC23CCCC2CCC13 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,9S)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-2-en-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCCC2CCC13 |
| Inchi Key | WRSMTJOLBOXBOD-DIWHYENTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | silphiperfol-6-en-5-one |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)CC1 |
| Compound Name | Silphiperfol-6-en-5-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| 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/C15H22O/c1-9-5-8-15-11(3)10(2)13(16)14(15,4)7-6-12(9)15/h9,12H,5-8H2,1-4H3/t9-,12?,14+,15?/m0/s1 |
| Smiles | C[C@H]1CCC23C1CC[C@@]2(C(=O)C(=C3C)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 Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496856 - 2. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643595