1-(4-Hydroxy-3-methoxyphenyl)-decan-3-one
PubChem CID: 94378
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| Compound Synonyms | Paradol, 27113-22-0, 6-Paradol, [6]-Paradol, 1-(4-hydroxy-3-methoxyphenyl)decan-3-one, 1-(4-Hydroxy-3-methoxyphenyl)decan-5-one, 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-, 5-Paradol, [6]-Gingerone, 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone, CHEBI:10137, Heptyl 4-hydroxy-3-methoxyphenethyl ketone, 1-(4-hydroxy-3-methoxyphenyl)-decan-3-one, 6-GINGERONE, (6)-GINGERONE, BO24ID7E9U, CHEMBL2071440, FEMA NO. 4665, HYDROXYMETHOXYPHENYL DECANONE, 1-(4-hydroxy-3-methoxy-phenyl)decan-3-one, (6)-PARADOL, EINECS 248-228-1, UNII-BO24ID7E9U, 6-Gingerone, 1-(4-Hydroxy-3-methylphenol)-3-decanone, BRN 1984119, CCRIS 8519, 2-08-00-00318 (Beilstein Handbook Reference), SCHEMBL971599, [6]-Gingerone, [6]-Paradol, MEGxp0_001218, ACon1_001067, DTXSID90181574, BCP24208, EX-A6738, BDBM50237535, MFCD01736103, MSK158272, s5551, AKOS028111088, CCG-267231, CS-0873, NCGC00169709-01, AC-36782, AS-64448, HY-14617, DS-020237, HYDROXYMETHOXYPHENYL DECANONE [INCI], NS00021973, 1-(4'-hydroxy-3'-methoxyphenyl)-3-decanone, 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone #, 1-(4'-hydroxy-3'-methoxyphenyl)-decan-3-one, Q3363309, BRD-K84571636-001-01-4, Paradol[6]-Paradol, 1-(4-hydroxy-3-methoxyphenyl)decan-3-one, 5-Paradol |
|---|---|
| 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 | CCCCCCCC=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenols |
| Description | From grains of paradise (Amomum melegueta) and ginger (Zingiber officinale) Paradol is the active flavor constituent of the seeds of Guinea pepper (Aframomum melegueta). The seed is also known as Grains of paradise. Paradol has been found to have antioxidative and antitumor promoting effects. It is used in flavors as an essential oil to give spiciness. [6]-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 | 265.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P05177, P11509, P20813, P10632, P11712, P33261, P10635, P08684 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)decan-3-one |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT627, NPT628, NPT212, NPT213, NPT109 |
| Xlogp | 3.8 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZNLTCTYLMYLHL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.916 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 3.816 |
| Synonyms | [6]-Gingerone, [6]-Paradol, 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone, Heptyl 4-hydroxy-3-methoxyphenethyl ketone, (6)-Paradol, 1-(4'-Hydroxy-3'-methoxyphenyl)-3-decanone, 6-Paradol, 6-paradol, [6]-paradol, paradol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | 1-(4-Hydroxy-3-methoxyphenyl)-decan-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| 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 |
| Esol | -3.7173304000000003 |
| Inchi | InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 |
| Smiles | CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| 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:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Papaver Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Stephania Cepharantha (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all