Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:51:24 UTC |
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Updated at | 2021-11-26 17:45:41 UTC |
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NP-MRD ID | NP0044124 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Licoisoflavone D |
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Description | CHEMBL4094176 belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. It was first documented in 2017 (PMID: 28835349). Based on a literature review very few articles have been published on CHEMBL4094176. |
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Structure | COC1=CC(O)=C(C=C1)C1=COC2=C(C=C(CC=C(C)C)C(O)=C2O)C1=O InChI=1S/C21H20O6/c1-11(2)4-5-12-8-15-19(24)16(10-27-21(15)20(25)18(12)23)14-7-6-13(26-3)9-17(14)22/h4,6-10,22-23,25H,5H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H20O6 |
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Average Mass | 368.3850 Da |
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Monoisotopic Mass | 368.12599 Da |
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IUPAC Name | 7,8-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one |
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Traditional Name | 7,8-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C(C=C1)C1=COC2=C(C=C(CC=C(C)C)C(O)=C2O)C1=O |
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InChI Identifier | InChI=1S/C21H20O6/c1-11(2)4-5-12-8-15-19(24)16(10-27-21(15)20(25)18(12)23)14-7-6-13(26-3)9-17(14)22/h4,6-10,22-23,25H,5H2,1-3H3 |
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InChI Key | DBAUYUVGQMJWTR-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 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | 6-prenylated isoflavanones |
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Alternative Parents | |
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Substituents | - 6-prenylated isoflavanone
- 4p-o-methylisoflavone
- Hydroxyisoflavonoid
- Isoflavone
- Chromone
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Alkyl aryl ether
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- 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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