Cedrene, acetyl
PubChem CID: 225700
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| Compound Synonyms | NSC15341, CEDRENE, ACETYL, Cedrene, acetyl-, NSC-15341 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC(C3)C2C1 |
| Np Classifier Class | Thapsane sesquiterpenoids |
| Deep Smiles | CC=O)C=CC)CCC5)C)CCCC6)C4C)C))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CC(C3)C2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,5,8,9,9-pentamethyl-4-tricyclo[6.1.1.02,6]dec-4-enyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O |
| Scaffold Graph Node Bond Level | C1=CC2CC3CC(C3)C2C1 |
| Inchi Key | JWDJXTIVABYRID-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | acetyl cedrene |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C |
| Compound Name | Cedrene, acetyl |
| Exact Mass | 246.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 246.4 |
| 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 |
| Inchi | InChI=1S/C17H26O/c1-10-12(11(2)18)7-17(6)13(10)8-16(5)9-14(17)15(16,3)4/h13-14H,7-9H2,1-6H3 |
| Smiles | CC1=C(CC2(C1CC3(CC2C3(C)C)C)C)C(=O)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 Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040414