Thujane
PubChem CID: 79017
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Thujane, Dihydrosabinene, 471-12-5, 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane, 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane, 1-Isopropyl-4-methylbicyclo[3.1.0]hexane, 4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane, 11052-97-4, Sabinane (cis), CHEBI:35709, DTXSID30275769, DTXSID40963741, GCTNBVHDRFKLLK-UHFFFAOYSA-N, AKOS006303363, 4-methyl-1-(1-methylethyl)bicyclo-[3.1.0]hexane, Q27116573, Bicyclo(3.1.0)hexane, 4-methyl-1-(1-methylethyl)- (VAN) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CCCCCC5C3))CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18 |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Inchi Key | GCTNBVHDRFKLLK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydrosabinene, thujane |
| Esol Class | Soluble |
| Compound Name | Thujane |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Gi Absorption | False |
| 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/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3 |
| Smiles | CC1CCC2(C1C2)C(C)C |
| 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 Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Citrus Jambhiri (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697887 - 3. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 4. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090605 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026