Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 12:50:05 UTC |
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Updated at | 2022-09-08 12:50:05 UTC |
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NP-MRD ID | NP0267900 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | (3-Hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as 3-prenylated flavones. {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Persicaria lapathifolia and Fallopia sachalinensis. These are flavones that features a C5-isoprenoid substituent at the 3-position (3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxolan-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 | COC1=C(O)C=CC(C=CC(=O)OCC2OC(OC3(COC(=O)C=CC4=CC=C(O)C=C4)OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)=C1 InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3 |
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Synonyms | Value | Source |
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(3-Hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C49H48O20 |
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Average Mass | 956.9030 Da |
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Monoisotopic Mass | 956.27389 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(C=CC(=O)OCC2OC(OC3(COC(=O)C=CC4=CC=C(O)C=C4)OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)=C1 |
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InChI Identifier | InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3 |
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InChI Key | ALSDWGAQQGXOHC-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 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-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 | Flavones |
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Direct Parent | 3-prenylated flavones |
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Alternative Parents | |
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Substituents | - 3-prenylated flavone
- 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Hydroquinone
- Phenol ether
- Methoxybenzene
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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