| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 23:27:37 UTC |
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| Updated at | 2022-09-10 23:27:37 UTC |
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| NP-MRD ID | NP0306766 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol |
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| Description | 3-[2-(3,5-Dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Cystophora retroflexa, Cystophora torulosa, Himanthalia elongata and Sargassum spinuligerum. Based on a literature review very few articles have been published on 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol. |
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| Structure | OC1=CC(OC2=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C=C(O)C=C3O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 InChI=1S/C42H30O21/c43-14-1-15(44)3-20(2-14)60-42-31(62-40-28(56)12-25(53)35(37(40)58)33-21(49)4-16(45)5-22(33)50)10-19(48)11-32(42)63-41-29(57)13-30(61-39-26(54)8-18(47)9-27(39)55)36(38(41)59)34-23(51)6-17(46)7-24(34)52/h1-13,43-59H |
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| Synonyms | Not Available |
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| Chemical Formula | C42H30O21 |
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| Average Mass | 870.6810 Da |
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| Monoisotopic Mass | 870.12796 Da |
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| IUPAC Name | 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol |
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| Traditional Name | 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC(OC2=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C=C(O)C=C3O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 |
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| InChI Identifier | InChI=1S/C42H30O21/c43-14-1-15(44)3-20(2-14)60-42-31(62-40-28(56)12-25(53)35(37(40)58)33-21(49)4-16(45)5-22(33)50)10-19(48)11-32(42)63-41-29(57)13-30(61-39-26(54)8-18(47)9-27(39)55)36(38(41)59)34-23(51)6-17(46)7-24(34)52/h1-13,43-59H |
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| InChI Key | XHGNEEIAQLMOFZ-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 tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). |
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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 | Not Available |
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| Direct Parent | Tannins |
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| Alternative Parents | |
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| Substituents | - Tannin
- Biphenol
- Diphenylether
- Biphenyl
- Diaryl ether
- Benzenetriol
- Phloroglucinol derivative
- Resorcinol
- Phenol ether
- Phenoxy compound
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Polyol
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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