3-Hydroxy-beta-ionone
PubChem CID: 5363700
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| Compound Synonyms | 3-hydroxy-beta-ionone, 4-Hydroxy-.beta.-ionone, SCHEMBL9793268, CHEBI:177961, (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one, 3-hydroxy-9-apo-beta-caroten-9-one, (3E)-4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, (3E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-), Megastigmanes |
| Deep Smiles | OCCC=CCC6)C)C))/C=C/C=O)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Phaseolus vulgaris (kidney bean). 3-Hydroxy-beta-ionone is found in pulses, yellow wax bean, and green bean. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | HFRZSVYKDDZRQY-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-Hydroxy-9-apo-&beta, -caroten-9-one, 3-Hydroxy-b-ionone, 3-hydroxy-β-ionone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)/C=C/C(C)=C(C)C, CO |
| Compound Name | 3-Hydroxy-beta-ionone |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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/h5-6,11,15H,7-8H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933