Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 15:04:21 UTC |
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Updated at | 2022-09-07 15:04:21 UTC |
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NP-MRD ID | NP0251776 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
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Description | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(C)C(O)C(O)C3O)C2=O)C=C1OC1OC(C)C(O)C(O)C1O InChI=1S/C28H32O16/c1-8-16(31)20(35)22(37)27(40-8)43-14-7-13-15(18(33)25(14)39-3)19(34)26(24(42-13)10-4-5-11(29)12(30)6-10)44-28-23(38)21(36)17(32)9(2)41-28/h4-9,16-17,20-23,27-33,35-38H,1-3H3 |
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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 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(C)C(O)C(O)C3O)C2=O)C=C1OC1OC(C)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C28H32O16/c1-8-16(31)20(35)22(37)27(40-8)43-14-7-13-15(18(33)25(14)39-3)19(34)26(24(42-13)10-4-5-11(29)12(30)6-10)44-28-23(38)21(36)17(32)9(2)41-28/h4-9,16-17,20-23,27-33,35-38H,1-3H3 |
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InChI Key | OFWABIAFTFHEHK-UHFFFAOYSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- Flavonoid-3-o-glycoside
- 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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