Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:37:05 UTC |
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Updated at | 2022-09-09 23:37:05 UTC |
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NP-MRD ID | NP0292197 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5-({4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate |
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Description | [5-({4,5-Dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate 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. [5-({4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate is found in Viscum articulatum and Viscum coloratum. [5-({4,5-Dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=CC=C2)C(OC2OCC(O)(COC(=O)C=CC3=CC=CC=C3)C2O)C(O)C1O InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2 |
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Synonyms | Value | Source |
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[5-({4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C35H36O14 |
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Average Mass | 680.6590 Da |
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Monoisotopic Mass | 680.21051 Da |
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IUPAC Name | [5-({4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate |
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Traditional Name | [5-({4,5-dihydroxy-2-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=CC=C2)C(OC2OCC(O)(COC(=O)C=CC3=CC=CC=C3)C2O)C(O)C1O |
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InChI Identifier | InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2 |
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InChI Key | UKYYHWOZSNNNIL-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-7-o-glycoside
- 5-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Flavan
- Phenolic glycoside
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Styrene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Tetrahydrofuran
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- 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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