Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 13:58:39 UTC |
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Updated at | 2022-09-09 13:58:39 UTC |
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NP-MRD ID | NP0285695 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Description | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Rumex acetosa. Based on a literature review very few articles have been published on (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate. |
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Structure | O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(O[C@@H]([C@@H](C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)36-34(48)31(29-22(42)10-18(39)11-27(29)51-36)30-23(43)13-26-19(32(30)46)12-28(35(50-26)15-3-6-20(40)21(41)7-15)52-37(49)16-8-24(44)33(47)25(45)9-16/h1-11,13,28,31,34-36,38-48H,12H2/t28-,31-,34-,35-,36-/m1/s1 |
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Synonyms | Value | Source |
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(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C37H30O15 |
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Average Mass | 714.6320 Da |
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Monoisotopic Mass | 714.15847 Da |
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IUPAC Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(O[C@@H]([C@@H](C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)36-34(48)31(29-22(42)10-18(39)11-27(29)51-36)30-23(43)13-26-19(32(30)46)12-28(35(50-26)15-3-6-20(40)21(41)7-15)52-37(49)16-8-24(44)33(47)25(45)9-16/h1-11,13,28,31,34-36,38-48H,12H2/t28-,31-,34-,35-,36-/m1/s1 |
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InChI Key | SVTHEFRUZCGPJE-DQUMCVOZSA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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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 | Biflavonoids and polyflavonoids |
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Direct Parent | Biflavonoids and polyflavonoids |
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Alternative Parents | |
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Substituents | - B-type proanthocyanidin
- Bi- and polyflavonoid skeleton
- Catechin gallate
- Catechin
- Hydroxyflavonoid
- Flavan-3-ol
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Benzoyl
- Catechol
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Ether
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Alcohol
- 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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