Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:51:47 UTC |
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Updated at | 2022-09-06 22:51:48 UTC |
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NP-MRD ID | NP0239295 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2s,3s,4r,5s,6r)-3,4,5-tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2h-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetate |
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Description | [(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. [(2s,3s,4r,5s,6r)-3,4,5-tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2h-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetate is found in Iris germanica. Based on a literature review very few articles have been published on [(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetate. |
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Structure | CC(=O)OC[C@@H]1O[C@H](OC2=CC=C(C=C2)C2=COC3=CC4=C(OCO4)C(OC(C)=O)=C3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O InChI=1S/C32H30O16/c1-14(33)39-12-24-28(43-15(2)34)30(45-17(4)36)31(46-18(5)37)32(48-24)47-20-8-6-19(7-9-20)21-11-40-22-10-23-27(42-13-41-23)29(44-16(3)35)25(22)26(21)38/h6-11,24,28,30-32H,12-13H2,1-5H3/t24-,28-,30+,31-,32-/m0/s1 |
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Synonyms | Value | Source |
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[(2S,3S,4R,5S,6R)-3,4,5-Tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C32H30O16 |
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Average Mass | 670.5760 Da |
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Monoisotopic Mass | 670.15338 Da |
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IUPAC Name | [(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetate |
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Traditional Name | [(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{4-[9-(acetyloxy)-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-7-yl]phenoxy}oxan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@@H]1O[C@H](OC2=CC=C(C=C2)C2=COC3=CC4=C(OCO4)C(OC(C)=O)=C3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C32H30O16/c1-14(33)39-12-24-28(43-15(2)34)30(45-17(4)36)31(46-18(5)37)32(48-24)47-20-8-6-19(7-9-20)21-11-40-22-10-23-27(42-13-41-23)29(44-16(3)35)25(22)26(21)38/h6-11,24,28,30-32H,12-13H2,1-5H3/t24-,28-,30+,31-,32-/m0/s1 |
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InChI Key | WETAOHTZZFNSEO-RIVRHJBRSA-N |
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Experimental Spectra |
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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, 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 |
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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 isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavonoid O-glycosides |
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Direct Parent | Isoflavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Isoflavonoid o-glycoside
- Isoflavonoid-4p-o-glycoside
- Isoflavone
- Pentacarboxylic acid or derivatives
- Phenolic glycoside
- O-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Phenol ether
- Phenoxy compound
- Pyranone
- Pyran
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen 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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