Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 01:29:37 UTC |
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Updated at | 2022-09-02 01:29:37 UTC |
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NP-MRD ID | NP0146154 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Description | {6-[4-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. {6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Malus domestica. {6-[4-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C1O InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-21-7-4-15(9-18(21)33)22-12-20(35)26-19(34)10-17(32)11-23(26)41-22/h1-11,22,24,27-34,37-39H,12-13H2 |
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Synonyms | Value | Source |
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{6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C30H28O13 |
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Average Mass | 596.5410 Da |
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Monoisotopic Mass | 596.15299 Da |
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IUPAC Name | {6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | {6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C1O |
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InChI Identifier | InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-21-7-4-15(9-18(21)33)22-12-20(35)26-19(34)10-17(32)11-23(26)41-22/h1-11,22,24,27-34,37-39H,12-13H2 |
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InChI Key | ZKZHZPLQYMNANM-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 o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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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 O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- Flavonoid-4p-o-glycoside
- Hydroxyflavonoid
- Flavanone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan
- Phenolic glycoside
- Coumaric acid ester
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monosaccharide
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Ketone
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- 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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