Amorph-4-en-3,8-dione
PubChem CID: 91747338
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| Compound Synonyms | Amorph-4-en-3,8-dione, CUTPLKRCZNTUMR-MBNMGENJSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)CCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC=O)C[C@@H][C@H]6CC=O)C=C6)C))))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(O)CCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC(=O)CCC2C1 |
| Inchi Key | CUTPLKRCZNTUMR-MBNMGENJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | amorph-4-en-3,8-dione |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=CC, CC(C)=O |
| Compound Name | Amorph-4-en-3,8-dione |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15?/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C([C@@H]2[C@H]1CC(=O)C(=C2)C)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 Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f