Zingerone
PubChem CID: 31211
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| Compound Synonyms | ZINGERONE, Vanillylacetone, 122-48-5, 4-(4-Hydroxy-3-methoxyphenyl)butan-2-one, Zingherone, Zingiberone, 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, Gingerone, Vanillyl acetone, 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-, 4-Hydroxy-3-methoxybenzylacetone, [0]-Paradol, (4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone, (0)-Paradol, 3-Methoxy-4-hydroxybenzylacetone, 4-(3-Methoxy-4-hydroxyphenyl)-2-butanone, FEMA No. 3124, (O)-Paradol, 3-Methoxy-4-hydroxy-benzylacetone, 2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone, NSC 15335, vanillylaceton, CCRIS 2036, UNII-4MMW850892, HSDB 1064, EINECS 204-548-3, [0]Paradol, BRN 2051099, DTXSID8047420, CHEBI:68657, AI3-31837, Vanillylacetone, Gingerone, ZINGERONE [FCC], 4-(4-hydroxy-3-methoxy-phenyl)-butan-2-one, ZINGERONE [MI], ZINGERONE [FHFI], ZINGERONE [HSDB], MFCD00048232, NSC-15335, 4MMW850892, CHEMBL25894, VANILLYLACETON [WHO-DD], DTXCID6027420, FEMA 3124, 4-08-00-01866 (Beilstein Handbook Reference), (0)Paradol, 4-(3-methoxy-4-hydroxyphenyl)butan-2-one, 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9CI, 8CI, 0 paradol, Zincbacitracin, Zingerone (Standard), ZINGERONE [INCI], 3Methoxy4hydroxybenzylacetone, 4Hydroxy3methoxybenzylacetone, SCHEMBL119051, Vanillylacetone, >=96%, FG, 4-(4-hydroxy-3-methoxyphenyl)-, HMS3651E22, 4(3Methoxy4hydroxyphenyl)2butanone, 4(4Hydroxy3methoxyphenyl)2butanone, NSC15335, Tox21_302493, BDBM50304073, HY-14621R, s2371, STL564783, 2Butanone, 4(4hydroxy3methoxyphenyl), AKOS009462778, CCG-208511, DB15589, FV05929, Vanillylacetone, >=98%, natural, FG, Zingerone, analytical reference material, NCGC00256663-01, 1ST40217, AC-34331, AS-65368, CAS-122-48-5, HY-14621, SY017980, 4(4-Hydroxy-3-methoxyphenyl)-2-butanone, (4Hydroxy3methoxyphenyl)ethyl methyl ketone, DB-003808, 2(4Hydroxy3methoxyphenyl)ethyl methyl ketone, CS-0003480, H1314, NS00013332, SW219618-1, C17497, EN300-1721864, SR-05000013705, Q1064625, SR-05000013705-1, BRD-K33510429-001-02-3, BRD-K33510429-001-03-1, Z1255442373, 3-Methoxy-4-hydroxybenzylacetone, Zingerone, 4-(3-methoxy-4-hydroxyphenyl)-2-butanone |
|---|---|
| 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 |
| Deep Smiles | COcccCCC=O)C))))ccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenols |
| Description | Reputed pungent principle of ginger (Zingiber officinale). Flavour material used in imitation fruit flavours, ginger beer, ginger ale etcand is also present in cranberry, raspberry and mango. Zingerone is found in many foods, some of which are pot marjoram, fruits, ginger, and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, n.a., O42713, P10275, O42275, P81908, Q13936 |
| Iupac Name | 4-(4-hydroxy-3-methoxyphenyl)butan-2-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT153, NPT2691 |
| Xlogp | 0.8 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJYLAHXKWMRDGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.48 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.295 |
| Synonyms | (0)-Paradol, (4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone, [0]-Paradol, [0]Paradol, 2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone, 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-, 3-Methoxy-4-hydroxybenzylacetone, 4-(3-Methoxy-4-hydroxyphenyl)-2-butanone, 4-(3-Methoxy-4-hydroxyphenyl)butan-2-one, 4-(4-hydroxy-3-methoxy-phenyl)-butan-2-one, 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9CI, 8CI, 4-(4-Hydroxy-3-methoxyphenyl)butan-2-one, 4-Hydroxy-3-methoxybenzylacetone, FEMA 3124, Gingerone, Vanillyl acetone, Vanillylacetone, Zingerone, Zingherone, Zingiberone, 0 Paradol, 4-(4-Hydroxy-3-methoxy-phenyl)-butan-2-one, 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9ci, 8ci, vanillylacetone, zingerone |
| Substituent Name | Methoxyphenol, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | Zingerone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| 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 | -1.7966688571428573 |
| Inchi | InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 |
| Smiles | CC(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1554 - 2. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788172363093 - 7. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all