3-Oxo-alpha-ionol
PubChem CID: 5370052
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| Compound Synonyms | 3-Oxo-alpha-ionol, trans-3-Oxo-alpha-ionol, 3-Oxo-.alpha.-ionol, 896107-70-3, 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one, 2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, 4-(3-Hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (E)-4-(3-Hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-enone, 4-((E)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one, CHEBI:177378, 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one, AKOS027322774, FS-7744 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CC/C=C/CC=CC=O)CC6C)C)))))C)))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | 3-oxo-alpha-ionol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-ionol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-ionol is a spice tasting compound found in common grape, which makes 3-oxo-alpha-ionol a potential biomarker for the consumption of this food product. 3-oxo-alpha-ionol may be a unique S.cerevisiae (yeast) metabolite. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | MDCGEAGEQVMWPE-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (3S,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one, 3-Oxo-a-ionol, 3-Oxo-alpha-ionol, 9-Hydroxy-4,7-megastigmadien-3-one, 3-oxo-a-Ionol, 3-oxo-Α-ionol, (e)-3-oxo-retro-α-ionol |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(=O)C=C(C)C, CO |
| Compound Name | 3-Oxo-alpha-ionol |
| Kingdom | Organic compounds |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ |
| Smiles | CC1=CC(=O)CC(C1/C=C/C(C)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all