| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 07:38:41 UTC |
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| Updated at | 2022-09-05 07:38:41 UTC |
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| NP-MRD ID | NP0210004 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-4'-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-5-(2,4,6-trihydroxyphenyl)-[1,1'-biphenyl]-2,2',4,6,6'-pentol |
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| Description | 3-{4-[2,4-Dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenyl}-4'-(2,4,6-trihydroxyphenoxy)-5-(2,4,6-trihydroxyphenyl)-[1,1'-biphenyl]-2,2',4,6,6'-pentol 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-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-4'-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-5-(2,4,6-trihydroxyphenyl)-[1,1'-biphenyl]-2,2',4,6,6'-pentol is found in Fucus vesiculosus. 3-{4-[2,4-Dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenyl}-4'-(2,4,6-trihydroxyphenoxy)-5-(2,4,6-trihydroxyphenyl)-[1,1'-biphenyl]-2,2',4,6,6'-pentol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | OC1=CC(O)=C(OC2=CC(O)=C(C(O)=C2)C2=C(O)C(=C(O)C(=C2O)C2=C(O)C=C(OC3=C(O)C=C(O)C=C3OC3=C(O)C=C(O)C=C3O)C=C2O)C2=C(O)C=C(O)C=C2O)C(O)=C1 InChI=1S/C42H30O21/c43-13-1-19(47)31(20(48)2-13)34-37(58)35(32-21(49)9-17(10-22(32)50)61-40-25(53)3-14(44)4-26(40)54)39(60)36(38(34)59)33-23(51)11-18(12-24(33)52)62-42-29(57)7-16(46)8-30(42)63-41-27(55)5-15(45)6-28(41)56/h1-12,43-60H |
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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 | 2-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-4-{4-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenyl}-6-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
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| Traditional Name | 2-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-4-{4-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenyl}-6-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC(O)=C(OC2=CC(O)=C(C(O)=C2)C2=C(O)C(=C(O)C(=C2O)C2=C(O)C=C(OC3=C(O)C=C(O)C=C3OC3=C(O)C=C(O)C=C3O)C=C2O)C2=C(O)C=C(O)C=C2O)C(O)=C1 |
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| InChI Identifier | InChI=1S/C42H30O21/c43-13-1-19(47)31(20(48)2-13)34-37(58)35(32-21(49)9-17(10-22(32)50)61-40-25(53)3-14(44)4-26(40)54)39(60)36(38(34)59)33-23(51)11-18(12-24(33)52)62-42-29(57)7-16(46)8-30(42)63-41-27(55)5-15(45)6-28(41)56/h1-12,43-60H |
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| InChI Key | ZDDAKYHJOUKYDB-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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