Record Information |
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Version | 2.0 |
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Created at | 2022-04-27 23:27:15 UTC |
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Updated at | 2022-04-27 23:27:15 UTC |
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NP-MRD ID | NP0052386 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-Methoxy-6,7-methylenedioxyflavone |
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Description | 9-Methoxy-6-phenyl-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. Thus, 9-methoxy-6-phenyl-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one is considered to be a flavonoid lipid molecule. 5-Methoxy-6,7-methylenedioxyflavone is found in Celosia cristata, Polygonum lapathifolium , Physalis lagascae, Physalis minima and Thanatephorus cucumeris. 9-Methoxy-6-phenyl-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | COC1=C2OCOC2=CC2=C1C(=O)C=C(O2)C1=CC=CC=C1 InChI=1S/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H12O5 |
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Average Mass | 296.2780 Da |
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Monoisotopic Mass | 296.06847 Da |
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IUPAC Name | 9-methoxy-6-phenyl-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one |
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Traditional Name | 9-methoxy-6-phenyl-2H-[1,3]dioxolo[4,5-g]chromen-8-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OCOC2=CC2=C1C(=O)C=C(O2)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3 |
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InChI Key | NGLORVNWTNPBMU-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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Direct Parent | 5-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 5-methoxyflavonoid-skeleton
- Flavone
- Chromone
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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