Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:51:06 UTC |
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Updated at | 2021-11-26 17:45:38 UTC |
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NP-MRD ID | NP0044119 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Licoflavone D |
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Description | CHEMBL4076752 belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. It was first documented in 2017 (PMID: 28835349). Based on a literature review very few articles have been published on CHEMBL4076752. |
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Structure | COC(C)(C)C1=CC2=C(O1)C=C1OC(=CC(=O)C1=C2)C1=CC(CC=C(C)C)=C(O)C=C1 InChI=1S/C26H26O5/c1-15(2)6-7-16-10-17(8-9-20(16)27)22-13-21(28)19-11-18-12-25(26(3,4)29-5)31-23(18)14-24(19)30-22/h6,8-14,27H,7H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H26O5 |
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Average Mass | 418.4890 Da |
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Monoisotopic Mass | 418.17802 Da |
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IUPAC Name | 7-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-methoxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one |
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Traditional Name | 7-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-methoxypropan-2-yl)furo[3,2-g]chromen-5-one |
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CAS Registry Number | Not Available |
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SMILES | COC(C)(C)C1=CC2=C(O1)C=C1OC(=CC(=O)C1=C2)C1=CC(CC=C(C)C)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C26H26O5/c1-15(2)6-7-16-10-17(8-9-20(16)27)22-13-21(28)19-11-18-12-25(26(3,4)29-5)31-23(18)14-24(19)30-22/h6,8-14,27H,7H2,1-5H3 |
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InChI Key | PBWXNVXFBQVOFQ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Glycyrrhiza inflata |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavones |
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Direct Parent | 3'-prenylated flavones |
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Alternative Parents | |
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Substituents | - 3'-prenylated flavone
- Furanoflavone
- Furanoflavonoid or dihydroflavonoid
- Monohydroxyflavonoid
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- Furanochromone
- Chromone
- 1-benzopyran
- Benzopyran
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- 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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