Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 22:35:34 UTC |
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Updated at | 2022-09-11 22:35:34 UTC |
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NP-MRD ID | NP0320756 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one |
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Description | 2-[2-(3,5-Dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-[2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one is found in Alluaudia dumosa. 2-[2-(3,5-Dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C2OC(C(C2=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C30H22O11/c1-39-30-26(38)23-19(35)9-17(34)10-21(23)40-28(30)18-11-20(36)29-24(25(18)37)22(12-2-4-14(31)5-3-12)27(41-29)13-6-15(32)8-16(33)7-13/h2-11,22,27,31-37H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H22O11 |
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Average Mass | 558.4950 Da |
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Monoisotopic Mass | 558.11621 Da |
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IUPAC Name | 2-[2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one |
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Traditional Name | 2-[2-(3,5-dihydroxyphenyl)-4,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-3-methoxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C2OC(C(C2=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C30H22O11/c1-39-30-26(38)23-19(35)9-17(34)10-21(23)40-28(30)18-11-20(36)29-24(25(18)37)22(12-2-4-14(31)5-3-12)27(41-29)13-6-15(32)8-16(33)7-13/h2-11,22,27,31-37H,1H3 |
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InChI Key | NFGDOGRJZAHPDV-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
- Flavonolignan
- Furanoflavone
- Furanoflavonoid or dihydroflavonoid
- 3-methoxyflavonoid-skeleton
- Flavone
- Hydroxyflavonoid
- Neolignan skeleton
- 3'-hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 1-phenylcoumaran
- Stilbene
- 3-methoxychromone
- Chromone
- 1-benzopyran
- Benzopyran
- Coumaran
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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