gamma-Gurjunene epoxide
PubChem CID: 91750423
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| Compound Synonyms | .gamma.-Gurjunene epoxide, YWPRRALOHVWEQD-WNLZZJNASA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC23CCCC3C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@H][C@@H]CC7O3))CC)CC5)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OC23CCCC3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,7R,8R,11R)-7,11-dimethyl-4-propan-2-yl-2-oxatricyclo[6.3.0.01,3]undecane |
| 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 | C1CCC2OC23CCCC3C1 |
| Inchi Key | YWPRRALOHVWEQD-WNLZZJNASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | γ-gurjunene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1(C)OC1C |
| Compound Name | gamma-Gurjunene epoxide |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(13)14(12)16-15/h9-14H,5-8H2,1-4H3/t10-,11-,12+,13-,14?,15?/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2C3([C@@H]1CC[C@H]3C)O2)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 Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217