Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:16:51 UTC |
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Updated at | 2022-09-09 22:16:51 UTC |
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NP-MRD ID | NP0291259 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}prop-2-enal |
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Description | 3-{3-[1-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}prop-2-enal belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 3-{3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}prop-2-enal is found in Ehretia ovalifolia. 3-{3-[1-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}prop-2-enal is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(CC(CO)C2=CC(C=CC=O)=CC(OC)=C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O InChI=1S/C26H32O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-7,9-11,16,21-24,26,28-33H,8,12-13H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H32O11 |
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Average Mass | 520.5310 Da |
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Monoisotopic Mass | 520.19446 Da |
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IUPAC Name | 3-{3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}prop-2-enal |
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Traditional Name | 3-{3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}prop-2-enal |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(CC(CO)C2=CC(C=CC=O)=CC(OC)=C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O |
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InChI Identifier | InChI=1S/C26H32O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-7,9-11,16,21-24,26,28-33H,8,12-13H2,1-2H3 |
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InChI Key | LYFFPFLWKUHNRZ-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 stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Stilbene glycosides |
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Direct Parent | Stilbene glycosides |
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Alternative Parents | |
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Substituents | - Stilbene glycoside
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Cinnamaldehyde
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Alpha,beta-unsaturated aldehyde
- Enal
- Secondary alcohol
- Polyol
- Acetal
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Aldehyde
- 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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