1-(4-Hydroxy-3-methoxyphenyl)undecan-3-one
PubChem CID: 13733135
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| Compound Synonyms | [7]-Paradol, CHEMBL431200, 1-(4-hydroxy-3-methoxyphenyl)undecan-3-one, 1-(4-Hydroxy-3-methoxyphenyl)-3-undecanone, SCHEMBL4883880, CHEBI:174779, DTXSID701268644, BDBM50231174, 4-Hydroxy-3-methoxyphenethyl octyl ketone, 53172-04-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCC=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Description | Constituent of Amomum melegueta (grains of paradise). [7]-Paradol is found in alcoholic beverages, herbs and spices, and ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)undecan-3-one |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CNKCFVAEACZBPL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | [7]-Paradol, 1-(4-Hydroxy-3-methoxyphenyl)-3-undecanone, 4-Hydroxy-3-methoxyphenethyl octyl ketone, 7-paradol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | 1-(4-Hydroxy-3-methoxyphenyl)undecan-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 |
| Smiles | CCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Paradols |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all