Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 03:27:47 UTC |
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Updated at | 2022-09-11 03:27:47 UTC |
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NP-MRD ID | NP0309110 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(3-{[4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoate |
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Description | 2-[(3-{[4-(Acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoate 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-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoate is found in Sinocrassula indica. 2-[(3-{[4-(Acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C(=O)OC1C(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(OC(C)=O)C4O)C3=O)=C2)OC(C)C(O)C1O InChI=1S/C34H40O17/c1-5-13(2)32(44)50-31-26(42)23(39)14(3)45-34(31)47-18-10-19(38)22-20(11-18)48-28(16-6-8-17(37)9-7-16)30(25(22)41)51-33-27(43)29(46-15(4)36)24(40)21(12-35)49-33/h6-11,13-14,21,23-24,26-27,29,31,33-35,37-40,42-43H,5,12H2,1-4H3 |
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Synonyms | Value | Source |
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2-[(3-{[4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoic acid | Generator |
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Chemical Formula | C34H40O17 |
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Average Mass | 720.6770 Da |
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Monoisotopic Mass | 720.22655 Da |
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IUPAC Name | 2-[(3-{[4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoate |
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Traditional Name | 2-[(3-{[4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)OC1C(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(OC(C)=O)C4O)C3=O)=C2)OC(C)C(O)C1O |
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InChI Identifier | InChI=1S/C34H40O17/c1-5-13(2)32(44)50-31-26(42)23(39)14(3)45-34(31)47-18-10-19(38)22-20(11-18)48-28(16-6-8-17(37)9-7-16)30(25(22)41)51-33-27(43)29(46-15(4)36)24(40)21(12-35)49-33/h6-11,13-14,21,23-24,26-27,29,31,33-35,37-40,42-43H,5,12H2,1-4H3 |
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InChI Key | YACMGOPITHMLRT-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 | |
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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-3-o-glycoside
- Flavonoid-7-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Pyranone
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Primary 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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