Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:13:56 UTC |
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Updated at | 2022-04-29 04:13:56 UTC |
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NP-MRD ID | NP0083185 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pusilatin E |
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Description | Pusilatin E belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Pusilatin E is found in Riccardia multifida and Riccardia multifida ssp.decrescens. Pusilatin E is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C2C(CCC3=CC=C(OC4=CC(CCC5=CC=C2C(O)=C5)=CC(=C4O)C2=CC4=CC(OC5=CC=C(CCC6=CC(OC)=CC=C6C6=CC=C(CC4)C=C6O)C=C5)=C2O)C=C3)=C1 InChI=1S/C58H50O8/c1-63-45-21-25-47-41(33-45)15-7-35-9-17-43(18-10-35)65-55-31-39(5-3-37-13-23-49(47)53(59)29-37)27-51(57(55)61)52-28-40-6-4-38-14-24-50(54(60)30-38)48-26-22-46(64-2)34-42(48)16-8-36-11-19-44(20-12-36)66-56(32-40)58(52)62/h9-14,17-34,59-62H,3-8,15-16H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C58H50O8 |
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Average Mass | 875.0300 Da |
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Monoisotopic Mass | 874.35057 Da |
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IUPAC Name | 17-{16,25-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(24),2,4,6,10,12,15,17,19(27),22,25,28-dodecaen-17-yl}-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-16,24-diol |
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Traditional Name | 17-{16,25-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(24),2,4,6,10,12,15,17,19(27),22,25,28-dodecaen-17-yl}-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-16,24-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C(CCC3=CC=C(OC4=CC(CCC5=CC=C2C(O)=C5)=CC(=C4O)C2=CC4=CC(OC5=CC=C(CCC6=CC(OC)=CC=C6C6=CC=C(CC4)C=C6O)C=C5)=C2O)C=C3)=C1 |
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InChI Identifier | InChI=1S/C58H50O8/c1-63-45-21-25-47-41(33-45)15-7-35-9-17-43(18-10-35)65-55-31-39(5-3-37-13-23-49(47)53(59)29-37)27-51(57(55)61)52-28-40-6-4-38-14-24-50(54(60)30-38)48-26-22-46(64-2)34-42(48)16-8-36-11-19-44(20-12-36)66-56(32-40)58(52)62/h9-14,17-34,59-62H,3-8,15-16H2,1-2H3 |
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InChI Key | VPTMTVAGSCSUCT-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Lignans, neolignans and related compounds |
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Alternative Parents | |
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Substituents | - Oxyneolignan skeleton
- Diaryl ether
- Anisole
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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