Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 05:34:01 UTC |
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Updated at | 2022-04-28 05:34:01 UTC |
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NP-MRD ID | NP0060536 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7,4'-Dihydroxyflavanone 4'-[3-acetylapiosy-l(1->2)-glucoside] |
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Description | (3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{4-[(2R)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 7,4'-Dihydroxyflavanone 4'-[3-acetylapiosy-l(1->2)-glucoside] is found in Glycyrrhiza uralensis . Based on a literature review very few articles have been published on (3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{4-[(2R)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate. |
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Structure | CC(=O)O[C@]1(CO)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC=C(C=C2)[C@H]2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H]1O InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3/t19-,21-,22-,23+,24-,25-,26-,27+,28-/m1/s1 |
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Synonyms | Value | Source |
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(3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{4-[(2R)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetic acid | Generator |
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Chemical Formula | C28H32O14 |
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Average Mass | 592.5500 Da |
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Monoisotopic Mass | 592.17921 Da |
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IUPAC Name | (3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{4-[(2R)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate |
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Traditional Name | (3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{4-[(2R)-7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenoxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@]1(CO)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC=C(C=C2)[C@H]2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H]1O |
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InChI Identifier | InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3/t19-,21-,22-,23+,24-,25-,26-,27+,28-/m1/s1 |
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InChI Key | DFVHSVJRAHZUGZ-PZNJZICESA-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 o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-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 O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- Flavonoid-4p-o-glycoside
- Hydroxyflavonoid
- Flavanone
- 7-hydroxyflavonoid
- Flavan
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Chromane
- Phenoxy compound
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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