Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 21:57:57 UTC |
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Updated at | 2022-09-05 21:57:57 UTC |
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NP-MRD ID | NP0220602 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one |
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Description | 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one is found in Elegia microcarpa. 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1O)C1=C(C2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O11/c1-30-13-3-8(4-14(31-2)18(13)27)21-16(22-20(29)17(26)11(25)7-32-22)19(28)15-10(24)5-9(23)6-12(15)33-21/h3-6,11,17,20,22-27,29H,7H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O11 |
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Average Mass | 462.4070 Da |
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Monoisotopic Mass | 462.11621 Da |
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IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C1=C(C2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C22H22O11/c1-30-13-3-8(4-14(31-2)18(13)27)21-16(22-20(29)17(26)11(25)7-32-22)19(28)15-10(24)5-9(23)6-12(15)33-21/h3-6,11,17,20,22-27,29H,7H2,1-2H3 |
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InChI Key | RECSNXAWHKPBJA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one 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 | Flavonoid glycosides |
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Direct Parent | Flavonoid C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid c-glycoside
- 3p-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Polyol
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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