| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 01:54:52 UTC |
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| Updated at | 2022-04-28 01:54:52 UTC |
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| NP-MRD ID | NP0056015 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,5,7,3',4'-Pentahydroxy-6-methoxyflavanone 3-acetate |
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| Description | (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetate 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. 3,5,7,3',4'-Pentahydroxy-6-methoxyflavanone 3-acetate is found in Hymenoxys turneri. Based on a literature review very few articles have been published on (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetate. |
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| Structure | COC1=C(O)C2=C(O[C@H]([C@@H](OC(C)=O)C2=O)C2=CC=C(O)C(O)=C2)C=C1O InChI=1S/C18H16O9/c1-7(19)26-18-15(24)13-12(6-11(22)17(25-2)14(13)23)27-16(18)8-3-4-9(20)10(21)5-8/h3-6,16,18,20-23H,1-2H3/t16-,18-/m0/s1 |
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| Synonyms | | Value | Source |
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| (2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetic acid | Generator |
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| Chemical Formula | C18H16O9 |
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| Average Mass | 376.3170 Da |
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| Monoisotopic Mass | 376.07943 Da |
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| IUPAC Name | (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetate |
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| Traditional Name | (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(O)C2=C(O[C@H]([C@@H](OC(C)=O)C2=O)C2=CC=C(O)C(O)=C2)C=C1O |
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| InChI Identifier | InChI=1S/C18H16O9/c1-7(19)26-18-15(24)13-12(6-11(22)17(25-2)14(13)23)27-16(18)8-3-4-9(20)10(21)5-8/h3-6,16,18,20-23H,1-2H3/t16-,18-/m0/s1 |
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| InChI Key | BZLUYDYXYGZUHE-WMZOPIPTSA-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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| Hymenoxys turneri | 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 | - 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavanonol
- Flavanone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan
- Chromone
- 1-benzopyran
- Benzopyran
- Chromane
- Aryl alkyl ketone
- Aryl ketone
- Catechol
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alpha-acyloxy ketone
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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