Jatrophenone
PubChem CID: 15923201
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Jatrophenone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC(C)C2CCCC2CC1 |
| Np Classifier Class | Jatrophane diterpenoids, Lathyrane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]C)C[C@H]/C/5=C/[C@H]C)C=O)C[C@H]/C=C/[C@H]C%11=O))C))))C=C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCC(O)C2CCCC2CC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,3aZ,5S,8R,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O4 |
| Scaffold Graph Node Bond Level | O=C1CC=C2CCCC2C(=O)CC=CCC1 |
| Inchi Key | XSEUJTRCOWEKGS-WVOWMOBTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | jatrophenone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C, C=C(C)C, CC(=O)OC, CC(C)=O |
| Compound Name | Jatrophenone |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7+,19-9-/t13-,14+,15-,17+,18+,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2/C(=C/[C@@H](C(=O)C[C@H](/C=C/[C@H](C2=O)C)C(=C)C)C)/[C@H]1OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Reference:ISBN:9770972795006