Muurol-4-en-3,8-dione
PubChem CID: 91747346
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| Compound Synonyms | Muurol-4-en-3,8-dione, CUTPLKRCZNTUMR-YAUIDTMTSA-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 | CCCC=O)[C@H]CC6CC=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 | 1.0 |
| Iupac Name | (1S)-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-YAUIDTMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | muurol-4-en-3,8-dione |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C(C)=O |
| Compound Name | Muurol-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-/m0/s1 |
| Smiles | CC1CC(=O)[C@H](C2C1CC(=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