Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 00:33:37 UTC |
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Updated at | 2022-04-28 00:33:38 UTC |
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NP-MRD ID | NP0054096 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3,4-Dimethoxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one |
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Description | Isoorientin 7,3',4'-trimethyl ether 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. Thus, isoorientin 7,3',4'-trimethyl ether is considered to be a flavonoid. 2-(3,4-Dimethoxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one is found in Linum maritimum. Based on a literature review very few articles have been published on Isoorientin 7,3',4'-trimethyl ether. |
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Structure | COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C=C2O1 InChI=1S/C24H26O11/c1-31-12-5-4-10(6-14(12)32-2)13-7-11(26)18-16(34-13)8-15(33-3)19(21(18)28)24-23(30)22(29)20(27)17(9-25)35-24/h4-8,17,20,22-25,27-30H,9H2,1-3H3/t17-,20-,22+,23-,24+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H26O11 |
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Average Mass | 490.4610 Da |
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Monoisotopic Mass | 490.14751 Da |
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IUPAC Name | 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one |
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Traditional Name | 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C=C2O1 |
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InChI Identifier | InChI=1S/C24H26O11/c1-31-12-5-4-10(6-14(12)32-2)13-7-11(26)18-16(34-13)8-15(33-3)19(21(18)28)24-23(30)22(29)20(27)17(9-25)35-24/h4-8,17,20,22-25,27-30H,9H2,1-3H3/t17-,20-,22+,23-,24+/m1/s1 |
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InChI Key | BEOVASOPYVJANG-VYJJCVKJSA-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 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
- 7-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- Chromone
- C-glycosyl compound
- O-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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