| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 07:30:28 UTC |
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| Updated at | 2022-04-28 07:30:28 UTC |
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| NP-MRD ID | NP0062986 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6,7-Dihydroxy-3'-methoxy-4',5'-methylenedioxyisoflavone 6-O-(6''-xylosylglucoside) |
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| Description | 7-Hydroxy-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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. 6,7-Dihydroxy-3'-methoxy-4',5'-methylenedioxyisoflavone 6-O-(6''-xylosylglucoside) is found in Ampelopsis grossedentata. Based on a literature review very few articles have been published on 7-hydroxy-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one. |
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| Structure | COC1=CC(=CC2=C1OCO2)C1=COC2=CC(O)=C(O[C@@H]3O[C@@H](CO[C@H]4OC[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2C1=O InChI=1S/C28H30O16/c1-37-17-2-10(3-18-26(17)42-9-41-18)12-6-38-15-5-13(29)16(4-11(15)20(12)31)43-28-25(36)23(34)22(33)19(44-28)8-40-27-24(35)21(32)14(30)7-39-27/h2-6,14,19,21-25,27-30,32-36H,7-9H2,1H3/t14-,19-,21+,22+,23-,24+,25+,27+,28+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H30O16 |
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| Average Mass | 622.5320 Da |
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| Monoisotopic Mass | 622.15338 Da |
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| IUPAC Name | 7-hydroxy-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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| Traditional Name | 7-hydroxy-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC2=C1OCO2)C1=COC2=CC(O)=C(O[C@@H]3O[C@@H](CO[C@H]4OC[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2C1=O |
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| InChI Identifier | InChI=1S/C28H30O16/c1-37-17-2-10(3-18-26(17)42-9-41-18)12-6-38-15-5-13(29)16(4-11(15)20(12)31)43-28-25(36)23(34)22(33)19(44-28)8-40-27-24(35)21(32)14(30)7-39-27/h2-6,14,19,21-25,27-30,32-36H,7-9H2,1H3/t14-,19-,21+,22+,23-,24+,25+,27+,28+/m0/s1 |
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| InChI Key | YIADNKPSPOPEJL-SZBVVHIBSA-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-6-o-glycoside
- Isoflavonoid o-glycoside
- 3p-methoxyisoflavone
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Benzodioxole
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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