13-nor-Eremophil-1(10)-en-11-one
PubChem CID: 6428349
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| Compound Synonyms | 13-nor-Eremophil-1(10)-en-11-one |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=O)[C@@H]CCC=CCC[C@H][C@@]6C%10)C))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | XVYRIAXPYGHTSG-QKCSRTOESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 13-nor-eremophil-1(10)-en-11-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 13-nor-Eremophil-1(10)-en-11-one |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| 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/C14H22O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,10,12H,4-5,7-9H2,1-3H3/t10-,12-,14+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129