| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-11 15:04:54 UTC |
|---|
| Updated at | 2022-09-11 15:04:54 UTC |
|---|
| NP-MRD ID | NP0316107 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-(4-{3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy}-3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol |
|---|
| Description | 3-(4-{3-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy}-3,5-dihydroxyphenoxy)-[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-(4-{3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy}-3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Cystophora retroflexa. Based on a literature review very few articles have been published on 3-(4-{3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy}-3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol. |
|---|
| Structure | OC1=CC(OC2=C(OC3=C(O)C=C(OC4=C(O)C=C(O)C=C4O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C2O)=CC(O)=C1 InChI=1S/C42H30O21/c43-15-1-16(44)3-20(2-15)61-42-33(62-39-28(53)10-21(11-29(39)54)59-38-26(51)6-18(46)7-27(38)52)8-19(47)9-34(42)63-40-30(55)12-22(13-31(40)56)60-41-32(57)14-25(50)36(37(41)58)35-23(48)4-17(45)5-24(35)49/h1-14,43-58H |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C42H30O21 |
|---|
| Average Mass | 870.6810 Da |
|---|
| Monoisotopic Mass | 870.12796 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | OC1=CC(OC2=C(OC3=C(O)C=C(OC4=C(O)C=C(O)C=C4O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C2O)=CC(O)=C1 |
|---|
| InChI Identifier | InChI=1S/C42H30O21/c43-15-1-16(44)3-20(2-15)61-42-33(62-39-28(53)10-21(11-29(39)54)59-38-26(51)6-18(46)7-27(38)52)8-19(47)9-34(42)63-40-30(55)12-22(13-31(40)56)60-41-32(57)14-25(50)36(37(41)58)35-23(48)4-17(45)5-24(35)49/h1-14,43-58H |
|---|
| InChI Key | DJCUEGSFGGUEOM-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| 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). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Tannins |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Tannins |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|