Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 03:53:32 UTC |
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Updated at | 2022-09-03 03:53:33 UTC |
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NP-MRD ID | NP0168163 |
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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-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Ehretia ovalifolia. {3,4,5-Trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C(=O)OCC1OC(OC2=CC=C(OC3OC(COC(=O)C4=CC(OC)=C(O)C(OC)=C4)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O InChI=1S/C36H42O20/c1-47-20-9-15(5-7-18(20)37)33(45)51-13-25-28(40)30(42)32(44)36(56-25)54-19-8-6-17(12-21(19)48-2)53-35-31(43)29(41)27(39)24(55-35)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoic acid | Generator |
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Chemical Formula | C36H42O20 |
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Average Mass | 794.7120 Da |
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Monoisotopic Mass | 794.22694 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C(=O)OCC1OC(OC2=CC=C(OC3OC(COC(=O)C4=CC(OC)=C(O)C(OC)=C4)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C36H42O20/c1-47-20-9-15(5-7-18(20)37)33(45)51-13-25-28(40)30(42)32(44)36(56-25)54-19-8-6-17(12-21(19)48-2)53-35-31(43)29(41)27(39)24(55-35)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3 |
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InChI Key | MOSYHCNUQHYTFQ-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Phenolic glycoside
- Gallic acid or derivatives
- P-hydroxybenzoic acid ester
- M-methoxybenzoic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- O-glycosyl compound
- Glycosyl compound
- Methoxyphenol
- M-dimethoxybenzene
- Dimethoxybenzene
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Benzoyl
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxane
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Monosaccharide
- Benzenoid
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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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