Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 23:44:32 UTC |
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Updated at | 2022-09-02 23:44:32 UTC |
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NP-MRD ID | NP0164793 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(acetyloxy)-5-[5,7-bis(acetyloxy)-4-oxo-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}methyl)oxan-2-yl]chromen-2-yl]phenyl acetate |
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Description | 2-(Acetyloxy)-5-[5,7-bis(acetyloxy)-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-2-yl]phenyl acetate 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. 2-(acetyloxy)-5-[5,7-bis(acetyloxy)-4-oxo-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}methyl)oxan-2-yl]chromen-2-yl]phenyl acetate is found in Swertia perennis. Based on a literature review very few articles have been published on 2-(acetyloxy)-5-[5,7-bis(acetyloxy)-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-2-yl]phenyl acetate. |
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Structure | CC(=O)O[C@H]1CO[C@@H](OC[C@H]2O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C2=C(OC(C)=O)C=C3OC(=CC(=O)C3=C2OC(C)=O)C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)[C@H](OC(C)=O)[C@H]1OC(C)=O InChI=1S/C46H48O25/c1-18(47)60-30-12-11-28(13-32(30)61-19(2)48)31-14-29(57)37-33(70-31)15-34(62-20(3)49)38(41(37)66-24(7)53)42-44(68-26(9)55)43(67-25(8)54)39(64-22(5)51)36(71-42)17-59-46-45(69-27(10)56)40(65-23(6)52)35(16-58-46)63-21(4)50/h11-15,35-36,39-40,42-46H,16-17H2,1-10H3/t35-,36+,39+,40-,42-,43-,44-,45+,46-/m0/s1 |
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Synonyms | Value | Source |
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2-(Acetyloxy)-5-[5,7-bis(acetyloxy)-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-2-yl]phenyl acetic acid | Generator |
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Chemical Formula | C46H48O25 |
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Average Mass | 1000.8650 Da |
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Monoisotopic Mass | 1000.24847 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1CO[C@@H](OC[C@H]2O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C2=C(OC(C)=O)C=C3OC(=CC(=O)C3=C2OC(C)=O)C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)[C@H](OC(C)=O)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C46H48O25/c1-18(47)60-30-12-11-28(13-32(30)61-19(2)48)31-14-29(57)37-33(70-31)15-34(62-20(3)49)38(41(37)66-24(7)53)42-44(68-26(9)55)43(67-25(8)54)39(64-22(5)51)36(71-42)17-59-46-45(69-27(10)56)40(65-23(6)52)35(16-58-46)63-21(4)50/h11-15,35-36,39-40,42-46H,16-17H2,1-10H3/t35-,36+,39+,40-,42-,43-,44-,45+,46-/m0/s1 |
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InChI Key | BJRTVJQJQNTIJQ-JBAHPRNMSA-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 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
- Flavone
- Phenolic glycoside
- C-glycosyl compound
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenol ester
- Phenoxy compound
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- 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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