Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:17:36 UTC |
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Updated at | 2022-09-04 17:17:36 UTC |
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NP-MRD ID | NP0198782 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6r)-6-{[(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]oxy}-3,4-dihydroxy-5-{[(2e)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]methyl (2e)-3-phenylprop-2-enoate |
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Description | (+)-Catechin-3-O-beta-D-gluco(2,6-biscinnamoyl)-pyranoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. [(2r,3s,4s,5r,6r)-6-{[(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]oxy}-3,4-dihydroxy-5-{[(2e)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]methyl (2e)-3-phenylprop-2-enoate is found in Inga umbellifera. It was first documented in 2004 (PMID: 14751307). Based on a literature review very few articles have been published on (+)-Catechin-3-O-beta-D-gluco(2,6-biscinnamoyl)-pyranoside. |
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Structure | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=CC=C2)O[C@@H](O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H]1O InChI=1S/C39H36O13/c40-25-18-28(42)26-20-31(37(49-30(26)19-25)24-13-14-27(41)29(43)17-24)50-39-38(52-34(45)16-12-23-9-5-2-6-10-23)36(47)35(46)32(51-39)21-48-33(44)15-11-22-7-3-1-4-8-22/h1-19,31-32,35-43,46-47H,20-21H2/b15-11+,16-12+/t31-,32+,35+,36-,37+,38+,39+/m0/s1 |
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Synonyms | Value | Source |
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(+)-Catechin-3-O-b-D-gluco(2,6-biscinnamoyl)-pyranoside | Generator | (+)-Catechin-3-O-β-D-gluco(2,6-biscinnamoyl)-pyranoside | Generator |
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Chemical Formula | C39H36O13 |
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Average Mass | 712.7040 Da |
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Monoisotopic Mass | 712.21559 Da |
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IUPAC Name | [(2R,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydroxy-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoate |
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Traditional Name | [(2R,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydroxy-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=CC=C2)O[C@@H](O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H]1O |
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InChI Identifier | InChI=1S/C39H36O13/c40-25-18-28(42)26-20-31(37(49-30(26)19-25)24-13-14-27(41)29(43)17-24)50-39-38(52-34(45)16-12-23-9-5-2-6-10-23)36(47)35(46)32(51-39)21-48-33(44)15-11-22-7-3-1-4-8-22/h1-19,31-32,35-43,46-47H,20-21H2/b15-11+,16-12+/t31-,32+,35+,36-,37+,38+,39+/m0/s1 |
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InChI Key | HFHKILYRHVHVSY-SXZJZTJASA-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 flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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 | Flavonoid glycosides |
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Direct Parent | Flavonoid-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Catechin
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Flavan
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Chromane
- Benzopyran
- Styrene
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- 1,2-diol
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Ether
- Oxacycle
- Organic oxygen compound
- Alcohol
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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