Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 07:09:45 UTC |
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Updated at | 2022-04-28 07:09:45 UTC |
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NP-MRD ID | NP0062521 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7,4'-Trihydroxy-6-methoxyisoflavone 4'-O-(6''-glucosylglucoside) |
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Description | 5,7-Dihydroxy-6-methoxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 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. 5,7,4'-Trihydroxy-6-methoxyisoflavone 4'-O-(6''-glucosylglucoside) is found in Iris carthaliniae and Iris spuria. Based on a literature review very few articles have been published on 5,7-dihydroxy-6-methoxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one. |
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Structure | COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C28H32O16/c1-39-26-13(30)6-14-17(21(26)34)18(31)12(8-40-14)10-2-4-11(5-3-10)42-28-25(38)23(36)20(33)16(44-28)9-41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,8,15-16,19-20,22-25,27-30,32-38H,7,9H2,1H3/t15-,16-,19-,20-,22+,23+,24+,25-,27-,28-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O16 |
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Average Mass | 624.5480 Da |
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Monoisotopic Mass | 624.16903 Da |
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IUPAC Name | 5,7-dihydroxy-6-methoxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-6-methoxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
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InChI Identifier | InChI=1S/C28H32O16/c1-39-26-13(30)6-14-17(21(26)34)18(31)12(8-40-14)10-2-4-11(5-3-10)42-28-25(38)23(36)20(33)16(44-28)9-41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,8,15-16,19-20,22-25,27-30,32-38H,7,9H2,1H3/t15-,16-,19-,20-,22+,23+,24+,25-,27-,28-/m1/s1 |
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InChI Key | JUBDCFUPBLXIFI-CVGGESKWSA-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 | |
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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-4p-o-glycoside
- Isoflavonoid o-glycoside
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Phenoxy compound
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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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