Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 01:23:51 UTC |
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Updated at | 2022-04-28 01:23:51 UTC |
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NP-MRD ID | NP0055291 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4'-O-Methyldavidigenin |
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Description | 4'-O-methyldavidigenin belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 4'-O-methyldavidigenin is considered to be a flavonoid lipid molecule. 4'-O-Methyldavidigenin is found in Dissochaeta beccariana, Viburnum davidii and Viburnum lantanoides. 4'-O-methyldavidigenin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | COC1=CC=C(C(=O)CCC2=CC=C(O)C=C2)C(O)=C1 InChI=1S/C16H16O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10,17,19H,4,9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H16O4 |
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Average Mass | 272.3000 Da |
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Monoisotopic Mass | 272.10486 Da |
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IUPAC Name | 1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one |
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Traditional Name | 4'-O-methyldavidigenin |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C(=O)CCC2=CC=C(O)C=C2)C(O)=C1 |
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InChI Identifier | InChI=1S/C16H16O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10,17,19H,4,9H2,1H3 |
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InChI Key | MEZSKKITJGNMJJ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone 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'-Hydroxy-dihydrochalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxy-dihydrochalcone
- Cinnamylphenol
- Alkyl-phenylketone
- Butyrophenone
- Methoxyphenol
- Phenylketone
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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