Cedranediol
PubChem CID: 129819838
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| Compound Synonyms | Cedranediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C)))O)O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-4,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Inchi Key | ZSKTYYQZACJNMH-JLDUMIBSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cedranediol |
| Esol Class | Soluble |
| Functional Groups | CC(C)(O)O |
| Compound Name | Cedranediol |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-9-5-6-14-8-11(9)13(3,4)12(14)15(16,17)7-10(14)2/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]23C[C@@H]1C([C@@H]2C(C[C@H]3C)(O)O)(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 Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070411