| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 05:38:54 UTC |
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| Updated at | 2022-04-29 05:38:54 UTC |
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| NP-MRD ID | NP0085043 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8-O-4/8-5-Cyclic dehydrotriferuloyltyramine |
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| Description | N-(4-Hydroxyphenethyl)-2-(3-methoxy-4-hydroxyphenyl)-5-[(Z)-2-[2-methoxy-4-[(E)-2-[(4-hydroxyphenethyl)carbamoyl]ethenyl]phenoxy]-2-[(4-hydroxyphenethyl)carbamoyl]ethenyl]-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 8-O-4/8-5-Cyclic dehydrotriferuloyltyramine is found in Solanum tuberosum . Based on a literature review very few articles have been published on N-(4-Hydroxyphenethyl)-2-(3-methoxy-4-hydroxyphenyl)-5-[(Z)-2-[2-methoxy-4-[(E)-2-[(4-hydroxyphenethyl)carbamoyl]ethenyl]phenoxy]-2-[(4-hydroxyphenethyl)carbamoyl]ethenyl]-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide. |
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| Structure | COC1=CC(\C=C(/OC2=C(OC)C=C(\C=C\C(=O)NCCC3=CC=C(O)C=C3)C=C2)C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C54H53N3O12/c1-65-45-32-38(12-19-43(45)61)51-50(54(64)57-27-24-35-8-17-41(60)18-9-35)42-28-37(30-47(67-3)52(42)69-51)31-48(53(63)56-26-23-34-6-15-40(59)16-7-34)68-44-20-10-36(29-46(44)66-2)11-21-49(62)55-25-22-33-4-13-39(58)14-5-33/h4-21,28-32,50-51,58-61H,22-27H2,1-3H3,(H,55,62)(H,56,63)(H,57,64)/b21-11+,48-31- |
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| Synonyms | Not Available |
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| Chemical Formula | C54H53N3O12 |
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| Average Mass | 936.0270 Da |
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| Monoisotopic Mass | 935.36292 Da |
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| IUPAC Name | 2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1Z)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-{4-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
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| Traditional Name | 2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1Z)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-{4-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(\C=C(/OC2=C(OC)C=C(\C=C\C(=O)NCCC3=CC=C(O)C=C3)C=C2)C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC=C(O)C(OC)=C1 |
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| InChI Identifier | InChI=1S/C54H53N3O12/c1-65-45-32-38(12-19-43(45)61)51-50(54(64)57-27-24-35-8-17-41(60)18-9-35)42-28-37(30-47(67-3)52(42)69-51)31-48(53(63)56-26-23-34-6-15-40(59)16-7-34)68-44-20-10-36(29-46(44)66-2)11-21-49(62)55-25-22-33-4-13-39(58)14-5-33/h4-21,28-32,50-51,58-61H,22-27H2,1-3H3,(H,55,62)(H,56,63)(H,57,64)/b21-11+,48-31- |
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| InChI Key | QTIJKCBOJOGMOP-KEZLJVOESA-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | 2-arylbenzofuran flavonoids |
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| Sub Class | Not Available |
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| Direct Parent | 2-arylbenzofuran flavonoids |
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| Alternative Parents | |
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| Substituents | - 2-arylbenzofuran flavonoid
- Neolignan skeleton
- Cinnamic acid amide
- Cinnamic acid or derivatives
- Methoxyphenol
- Benzofuran
- Coumaran
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Secondary carboxylic acid amide
- Carboxamide group
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- 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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