Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 02:20:20 UTC |
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Updated at | 2022-09-11 02:20:20 UTC |
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NP-MRD ID | NP0308520 |
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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-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | {3,4,5-Trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. {3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Baccharis dracunculifolia. {3,4,5-Trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)CCC1=CC=C(O)C(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)=C1 InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C25H28O11 |
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Average Mass | 504.4880 Da |
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Monoisotopic Mass | 504.16316 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | {3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)CCC1=CC=C(O)C(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)=C1 |
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InChI Identifier | InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3 |
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InChI Key | WBPZNCHVMHZWPE-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- Catechol
- Phenoxy compound
- Phenol ether
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Polyol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Aldehyde
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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