Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 06:48:36 UTC |
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Updated at | 2022-09-05 06:48:36 UTC |
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NP-MRD ID | NP0209406 |
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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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | {3,4,5-Trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Polygala wattersii and Ruta graveolens. {3,4,5-Trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC=C1O InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C33H40O18 |
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Average Mass | 724.6650 Da |
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Monoisotopic Mass | 724.22146 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)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=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC=C1O |
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InChI Identifier | InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3 |
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InChI Key | WERMVJDMIWCEOV-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 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxychalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxychalcone
- Cinnamylphenol
- Cinnamic acid or derivatives
- Methoxyphenol
- Hydroxybenzaldehyde
- Anisole
- Benzaldehyde
- Benzoyl
- Phenoxy compound
- O-cresol
- P-cresol
- Phenol ether
- Resorcinol
- Styrene
- Aryl ketone
- Methoxybenzene
- Phenol
- Aryl-aldehyde
- Toluene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Ketone
- Enol
- Ether
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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