Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:50 UTC |
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Update date | 2019-11-26 03:05:26 UTC |
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Primary ID | FDB011797 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2'-Hydroxy-4',6'-dimethoxychalcone |
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Description | 2'-Hydroxy-4',6'-dimethoxychalcone, also known as 4',6'-dimethoxy-2'-hydroxychalcone, belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2'-hydroxy-4',6'-dimethoxychalcone is considered to be a flavonoid. 2'-Hydroxy-4',6'-dimethoxychalcone has been detected, but not quantified in, beverages. This could make 2'-hydroxy-4',6'-dimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-4',6'-dimethoxychalcone. |
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CAS Number | 1775-97-9 |
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Structure | |
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Synonyms | Synonym | Source |
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4',6'-Dimethoxy-2'-hydroxychalcone | ChEBI | CHALCONE,2-hydroxy-4,6-dimethyl | HMDB | Flavokawain b | HMDB | Flavokawin b | HMDB | 2'-Hydroxy-4',6'-dimethoxychalcone | ChEBI | Flavokavin b | MeSH | Flavokavain b | MeSH | CHALCONE,2-HYDROXY-4,6-DIMETHYL | biospider | Flavokawain B | db_source | Flavokawin B | biospider |
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Predicted Properties | |
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Chemical Formula | C17H16O4 |
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IUPAC name | (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one |
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InChI Identifier | InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ |
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InChI Key | QKQLSQLKXBHUSO-CMDGGOBGSA-N |
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Isomeric SMILES | COC1=CC(O)=C(C(=O)\C=C\C2=CC=CC=C2)C(OC)=C1 |
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Average Molecular Weight | 284.3065 |
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Monoisotopic Molecular Weight | 284.104859 |
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Classification |
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Description | Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxychalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxychalcone
- Cinnamylphenol
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Anisole
- Benzoyl
- Aryl ketone
- Phenoxy compound
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Ether
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 71.82%; H 5.67%; O 22.51% | DFC |
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Melting Point | Mp 91° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 2'-Hydroxy-4',6'-dimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2790000000-55c54509736fc2799cd6 | Spectrum | Predicted GC-MS | 2'-Hydroxy-4',6'-dimethoxychalcone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-6449000000-886bb5f544d421c5c1c5 | Spectrum | Predicted GC-MS | 2'-Hydroxy-4',6'-dimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Hydroxy-4',6'-dimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-00lr-0900000000-887bb7e62bbec731a8f7 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-001i-0900000000-f456ae52791e208e7a0e | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0190000000-d2b945cda2c651f98204 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001r-0890000000-3c934b149da6c66eacc5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-1920000000-34edd66b5dda77a0b65e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0390000000-d17368362a50f3779299 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-1960000000-077f2945d8d4fb663330 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kvt-4930000000-f1b41017e8bbdc9e5730 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0290000000-49df8bccba954e251b61 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lr-0690000000-151e1951cbdb6b0cb17d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f9f-7940000000-0032eeb54416d6c7298e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0390000000-bd10f8d7e501a32ab8cd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-05e1177b781e4c2c1129 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-2900000000-9657eea0d14d444ffe8a | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4511912 |
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ChEMBL ID | CHEMBL104255 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5356121 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33691 |
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CRC / DFC (Dictionary of Food Compounds) ID | BFK68-P:GZG52-Z |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006936 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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