Junicedranol
PubChem CID: 91753598
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| Compound Synonyms | Junicedranol, LKUBLENFVRHTGX-HYIGYNPQSA-N, Q67879973 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCC(CC2)C3C1 |
| Np Classifier Class | Thujopsane sesquiterpenoids |
| Deep Smiles | O[C@@H]C[C@][C@@]C5C)CC5)))C)CCCC6C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCC(CC2)C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6R,8R)-2,2,6,7-tetramethyltricyclo[5.2.2.01,6]undecan-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC23CCC(CC2)C3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKUBLENFVRHTGX-HYIGYNPQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Synonyms | junicedranol |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | Junicedranol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| 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 |
| Esol | -4.0033064 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)13(3)8-9-15(12,14)10-11(13)16/h11,16H,5-10H2,1-4H3/t11-,13?,14+,15-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@]13CCC2([C@@H](C3)O)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 Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644075