| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:34:28 UTC |
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| Updated at | 2022-09-08 05:34:28 UTC |
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| NP-MRD ID | NP0262663 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r)-1-{2,4-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl}-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
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| Description | (2R)-1-{2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl}-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. (2r)-1-{2,4-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl}-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one is found in Eysenhardtia polystachya. Based on a literature review very few articles have been published on (2R)-1-{2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl}-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one. |
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| Structure | C[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=CC(C(=O)[C@H](O)CC2=CC=C(O)C=C2)=C1O InChI=1S/C22H26O10/c1-22(21(31)20(30)19(29)15(9-23)32-22)16-13(25)7-6-12(18(16)28)17(27)14(26)8-10-2-4-11(24)5-3-10/h2-7,14-15,19-21,23-26,28-31H,8-9H2,1H3/t14-,15-,19-,20+,21-,22+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H26O10 |
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| Average Mass | 450.4400 Da |
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| Monoisotopic Mass | 450.15260 Da |
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| IUPAC Name | (2R)-1-{2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl}-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
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| Traditional Name | (2R)-1-{2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl}-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=CC(C(=O)[C@H](O)CC2=CC=C(O)C=C2)=C1O |
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| InChI Identifier | InChI=1S/C22H26O10/c1-22(21(31)20(30)19(29)15(9-23)32-22)16-13(25)7-6-12(18(16)28)17(27)14(26)8-10-2-4-11(24)5-3-10/h2-7,14-15,19-21,23-26,28-31H,8-9H2,1H3/t14-,15-,19-,20+,21-,22+/m1/s1 |
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| InChI Key | ZFMKZJSDRWTYPY-QEQKNVQMSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Linear 1,3-diarylpropanoids |
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| Sub Class | Chalcones and dihydrochalcones |
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| Direct Parent | 2'-Hydroxy-dihydrochalcones |
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| Alternative Parents | |
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| Substituents | - 2'-hydroxy-dihydrochalcone
- Cinnamylphenol
- Phenolic glycoside
- Alkyl-phenylketone
- Hexose monosaccharide
- Butyrophenone
- Phenylketone
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Oxane
- Benzenoid
- Acyloin
- Monosaccharide
- Monocyclic benzene moiety
- Vinylogous acid
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Polyol
- Alcohol
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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