Isothujanol
PubChem CID: 12558032
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isothujanol, Q67879965 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | OC[C@H]CC[C@][C@@H]5C3))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,5R)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Inchi Key | CUEPRUIGEZADHM-OPRDCNLKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isothujanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Isothujanol |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h7-9,11H,3-6H2,1-2H3/t8-,9-,10-/m1/s1 |
| Smiles | CC(C)[C@]12CC[C@@H]([C@H]1C2)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Linearis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698845 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699410 - 3. Outgoing r'ship
FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699953