| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 08:33:27 UTC |
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| Updated at | 2022-09-08 08:33:27 UTC |
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| NP-MRD ID | NP0264803 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(2,3,4,5,6-pentamethoxyphenyl)-5-(prop-1-en-1-yl)-1-benzofuran |
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| Description | 2-(2,3,4,5,6-Pentamethoxyphenyl)-5-(prop-1-en-1-yl)-1-benzofuran belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-(2,3,4,5,6-pentamethoxyphenyl)-5-(prop-1-en-1-yl)-1-benzofuran is found in Krameria ramosissima. 2-(2,3,4,5,6-Pentamethoxyphenyl)-5-(prop-1-en-1-yl)-1-benzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C(OC)C(OC)=C(C2=CC3=CC(C=CC)=CC=C3O2)C(OC)=C1OC InChI=1S/C22H24O6/c1-7-8-13-9-10-15-14(11-13)12-16(28-15)17-18(23-2)20(25-4)22(27-6)21(26-5)19(17)24-3/h7-12H,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H24O6 |
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| Average Mass | 384.4280 Da |
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| Monoisotopic Mass | 384.15729 Da |
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| IUPAC Name | 2-(pentamethoxyphenyl)-5-(prop-1-en-1-yl)-1-benzofuran |
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| Traditional Name | 2-(pentamethoxyphenyl)-5-(prop-1-en-1-yl)-1-benzofuran |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(OC)C(OC)=C(C2=CC3=CC(C=CC)=CC=C3O2)C(OC)=C1OC |
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| InChI Identifier | InChI=1S/C22H24O6/c1-7-8-13-9-10-15-14(11-13)12-16(28-15)17-18(23-2)20(25-4)22(27-6)21(26-5)19(17)24-3/h7-12H,1-6H3 |
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| InChI Key | LUKRWRHJNKKHML-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
- 2-phenylbenzofuran
- Phenylbenzofuran
- Benzofuran
- Methoxybenzene
- Styrene
- Phenol ether
- Anisole
- Phenoxy compound
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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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