Record Information |
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Version | 1.0 |
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Created at | 2022-04-27 23:35:04 UTC |
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Updated at | 2022-04-27 23:35:05 UTC |
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NP-MRD ID | NP0052598 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-Dihydroxy-8,2'-dimethoxyflavone 7-glucuronide |
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Description | 2',8-Dimethoxy-5-hydroxy-7-(beta-D-glucopyranuronosyloxy)flavone belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Thus, 2',8-dimethoxy-5-hydroxy-7-(beta-D-glucopyranuronosyloxy)flavone is considered to be a flavonoid. 5,7-Dihydroxy-8,2'-dimethoxyflavone 7-glucuronide is found in Scutellaria amabilis and Scutellaria indica. Based on a literature review very few articles have been published on 2',8-Dimethoxy-5-hydroxy-7-(beta-D-glucopyranuronosyloxy)flavone. |
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Structure | COC1=CC=CC=C1C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(OC)=C2O1 InChI=1S/C23H22O12/c1-31-12-6-4-3-5-9(12)13-7-10(24)15-11(25)8-14(19(32-2)20(15)33-13)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23,25-28H,1-2H3,(H,29,30)/t16-,17-,18+,21-,23+/m0/s1 |
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Synonyms | Value | Source |
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2',8-Dimethoxy-5-hydroxy-7-(b-D-glucopyranuronosyloxy)flavone | Generator | 2',8-Dimethoxy-5-hydroxy-7-(β-D-glucopyranuronosyloxy)flavone | Generator |
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Chemical Formula | C23H22O12 |
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Average Mass | 490.4170 Da |
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Monoisotopic Mass | 490.11113 Da |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC=C1C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(OC)=C2O1 |
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InChI Identifier | InChI=1S/C23H22O12/c1-31-12-6-4-3-5-9(12)13-7-10(24)15-11(25)8-14(19(32-2)20(15)33-13)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23,25-28H,1-2H3,(H,29,30)/t16-,17-,18+,21-,23+/m0/s1 |
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InChI Key | OQYSDFZSKXKZQF-USFRMQJTSA-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 flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-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 | Flavonoid glycosides |
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Direct Parent | Flavonoid-7-O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glucuronide
- Flavonoid-7-o-glycoside
- 2p-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavone
- Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- 1-benzopyran
- Benzopyran
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Pyranone
- Alkyl aryl ether
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Hydroxy acid
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- 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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