Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 06:17:57 UTC |
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Updated at | 2022-09-04 06:17:57 UTC |
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NP-MRD ID | NP0189767 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Description | {5,6,12,14-Tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Peltophorum africanum. {5,6,12,14-Tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-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 | COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(COC(=O)C=CC4=CC=C(O)C=C4)OC3C2=C1O InChI=1S/C23H22O11/c1-31-20-13(25)8-12-16(18(20)28)21-22(34-23(12)30)19(29)17(27)14(33-21)9-32-15(26)7-4-10-2-5-11(24)6-3-10/h2-8,14,17,19,21-22,24-25,27-29H,9H2,1H3 |
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Synonyms | Value | Source |
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{5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0,]tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C23H22O11 |
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Average Mass | 474.4180 Da |
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Monoisotopic Mass | 474.11621 Da |
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IUPAC Name | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(COC(=O)C=CC4=CC=C(O)C=C4)OC3C2=C1O |
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InChI Identifier | InChI=1S/C23H22O11/c1-31-20-13(25)8-12-16(18(20)28)21-22(34-23(12)30)19(29)17(27)14(33-21)9-32-15(26)7-4-10-2-5-11(24)6-3-10/h2-8,14,17,19,21-22,24-25,27-29H,9H2,1H3 |
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InChI Key | OZUWMGYUFLRSKQ-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 coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acid esters |
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Alternative Parents | |
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Substituents | - Coumaric acid ester
- Gallic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Benzopyran
- Isochromane
- 2-benzopyran
- Anisole
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Benzenoid
- Fatty acyl
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- 1,2-diol
- Carboxylic acid ester
- Polyol
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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