(E)-Eremophila-1(10),7(11)-dien-12-yl acetate
PubChem CID: 6428373
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (E)-Eremophila-1(10),7(11)-dien-12-yl acetate, SCHEMBL25212932 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=O)OC/C=CCCC=CCC[C@H][C@@]6C%10)C))C)))))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2=CCCCC2C1 |
| Inchi Key | PAGIZIHMWSSCEF-KKRUECSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (e)-eremophila-1(10),7(11)-dien-12-yl acetate |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | (E)-Eremophila-1(10),7(11)-dien-12-yl acetate |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-12(11-19-14(3)18)15-8-9-16-7-5-6-13(2)17(16,4)10-15/h7,13H,5-6,8-11H2,1-4H3/b15-12+/t13-,17+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C/C(=C(\C)/COC(=O)C)/CC2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| 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