(+)-Arnicenone
PubChem CID: 42608193
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-Arnicenone, (1S,2S,5R,8R)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-en-4-one, (1S,2S,5R,8R)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-en-4-one, LMPR0103760001 |
|---|---|
| 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 | Isocomane sesquiterpenoids |
| Deep Smiles | C[C@H]CC=O)[C@][C@@]5CCC[C@]5C)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 | 408.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,5R,8R)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-en-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1CCC23CCCC2C=CC13 |
| Inchi Key | RRCHUAUWSLVPRW-PUPMMZHASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | arnicenone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC(C)=O |
| Compound Name | (+)-Arnicenone |
| 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/c1-10-8-12(16)14(4)11(2)9-13(3)6-5-7-15(10,13)14/h9-10H,5-8H2,1-4H3/t10-,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@]2([C@@]13CCC[C@@]3(C=C2C)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 Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700432