Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 06:01:44 UTC |
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Updated at | 2022-09-02 06:01:44 UTC |
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NP-MRD ID | NP0150033 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-{2-[4-(acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetate |
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Description | 4-{2-[4-(Acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 4-{2-[4-(acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetate is found in Maackia amurensis. 4-{2-[4-(Acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1=CC=C(C=CC2=CC(OC(C)=O)=CC3=C2C(C(O3)C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)C2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1 InChI=1S/C40H34O13/c1-21(41)47-31-12-8-27(9-13-31)7-10-28-15-34(50-24(4)44)20-37-38(28)39(30-16-32(48-22(2)42)19-33(17-30)49-23(3)43)40(53-37)29-11-14-35(51-25(5)45)36(18-29)52-26(6)46/h7-20,39-40H,1-6H3 |
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Synonyms | Value | Source |
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4-{2-[4-(acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetic acid | Generator |
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Chemical Formula | C40H34O13 |
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Average Mass | 722.6990 Da |
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Monoisotopic Mass | 722.19994 Da |
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IUPAC Name | 4-{2-[4-(acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetate |
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Traditional Name | 4-{2-[4-(acetyloxy)phenyl]ethenyl}-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1-benzofuran-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=CC=C(C=CC2=CC(OC(C)=O)=CC3=C2C(C(O3)C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)C2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1 |
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InChI Identifier | InChI=1S/C40H34O13/c1-21(41)47-31-12-8-27(9-13-31)7-10-28-15-34(50-24(4)44)20-37-38(28)39(30-16-32(48-22(2)42)19-33(17-30)49-23(3)43)40(53-37)29-11-14-35(51-25(5)45)36(18-29)52-26(6)46/h7-20,39-40H,1-6H3 |
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InChI Key | LUHKRGIYESARFY-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 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
- Hexacarboxylic acid or derivatives
- 1-phenylcoumaran
- Stilbene
- Phenol ester
- Coumaran
- Phenoxy compound
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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