| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 23:57:43 UTC |
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| Updated at | 2022-04-27 23:57:43 UTC |
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| NP-MRD ID | NP0053224 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfate |
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| Description | Quercetagetin 6,3',4'-trimethyl ether 3-o-sulfate belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfate is found in Decachaeta haenkeana. Based on a literature review very few articles have been published on Quercetagetin 6,3',4'-trimethyl ether 3-o-sulfate. |
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| Structure | COC1=CC=C(C=C1OC)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-11(10)26-2)16-18(29-30(22,23)24)15(21)13-12(28-16)7-9(19)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24) |
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| Synonyms | | Value | Source |
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| Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfuric acid | Generator | | Quercetagetin 6,3',4'-trimethyl ether 3-O-sulphate | Generator | | Quercetagetin 6,3',4'-trimethyl ether 3-O-sulphuric acid | Generator |
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| Chemical Formula | C18H16O11S |
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| Average Mass | 440.3800 Da |
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| Monoisotopic Mass | 440.04133 Da |
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| IUPAC Name | [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid |
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| Traditional Name | [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxidanesulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1OC)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 |
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| InChI Identifier | InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-11(10)26-2)16-18(29-30(22,23)24)15(21)13-12(28-16)7-9(19)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24) |
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| InChI Key | MQCMWRJDSLWZEV-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, 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 | | Species Name | Source | Reference |
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| Decachaeta haenkeana | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 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 | 6-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 3p-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- Arylsulfate
- 1-benzopyran
- Dimethoxybenzene
- O-dimethoxybenzene
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- Benzenoid
- Sulfuric acid ester
- Monocyclic benzene moiety
- Sulfate-ester
- Sulfuric acid monoester
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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