Record Information |
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Version | 2.0 |
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Created at | 2022-04-27 23:46:40 UTC |
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Updated at | 2022-04-27 23:46:40 UTC |
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NP-MRD ID | NP0052875 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,5,7-Trihydroxy-6,8-dimethoxy-2-phenyl-4H-1-benzopyran-4-one |
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Description | 3,5,7-Trihydroxy-6,8-dimethoxy-2-phenyl-4H-chromen-4-one belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 3,5,7-trihydroxy-6,8-dimethoxy-2-phenyl-4H-chromen-4-one is considered to be a flavonoid lipid molecule. 3,5,7-Trihydroxy-6,8-dimethoxy-2-phenyl-4H-1-benzopyran-4-one is found in Anaphalis margaritacea, Gnaphalium obtusifolium and Helichrysum spp.. 3,5,7-Trihydroxy-6,8-dimethoxy-2-phenyl-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=CC=C2)C(OC)=C1O InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H14O7 |
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Average Mass | 330.2920 Da |
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Monoisotopic Mass | 330.07395 Da |
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IUPAC Name | 3,5,7-trihydroxy-6,8-dimethoxy-2-phenyl-4H-chromen-4-one |
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Traditional Name | 3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=CC=C2)C(OC)=C1O |
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InChI Identifier | InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3 |
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InChI Key | OAFYQEVUFFOPBR-UHFFFAOYSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavones |
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Direct Parent | Flavonols |
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Alternative Parents | |
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Substituents | - 6-methoxyflavonoid-skeleton
- 3-hydroxyflavone
- 8-methoxyflavonoid-skeleton
- 3-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- Alkyl aryl ether
- Pyranone
- Phenol
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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