Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 05:08:02 UTC |
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Updated at | 2022-04-28 05:08:02 UTC |
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NP-MRD ID | NP0060002 |
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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-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid 2,4-bis(hydrogen sulfate) |
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Description | Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide) belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position. Thus, isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide) is considered to be a flavonoid. 5,7-Dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid 2,4-bis(hydrogen sulfate) is found in Helicteres isora . Based on a literature review very few articles have been published on Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide). |
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Structure | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(O[C@@H]3O[C@@H]([C@@H](OS(O)(=O)=O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)=C2O1 InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19+,20-,22+/m0/s1 |
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Synonyms | Value | Source |
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Isoscutellarein 4'-methyl ether 8-(2'',4''-disulphatoglucuronide) | Generator |
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Chemical Formula | C22H20O18S2 |
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Average Mass | 636.5000 Da |
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Monoisotopic Mass | 636.00911 Da |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-4-hydroxy-3,5-bis(sulfooxy)oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy}-4-hydroxy-3,5-bis(sulfooxy)oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(O[C@@H]3O[C@@H]([C@@H](OS(O)(=O)=O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)=C2O1 |
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InChI Identifier | InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19+,20-,22+/m0/s1 |
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InChI Key | MANWEJPUTNQLGH-CPSAJTAXSA-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 flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-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-8-O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-8-o-glucuronide
- Flavonoid-8-o-glycoside
- 4p-methoxyflavonoid-skeleton
- Flavone
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Monosaccharide sulfate
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Sulfuric acid ester
- Benzenoid
- Monosaccharide
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Organic sulfuric acid or derivatives
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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