Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 05:54:13 UTC |
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Updated at | 2022-09-07 05:54:13 UTC |
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NP-MRD ID | NP0244982 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
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Description | 6-(3,7-Dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. 6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one is found in Sophora tomentosa. Based on a literature review very few articles have been published on 6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. |
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Structure | CC(C)=CCCC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC(CC(=O)C2=C1O)C1=C(O)C=C(O)C=C1O InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)10-12-20-28(35)21(11-9-17(3)4)30-27(29(20)36)24(34)15-25(37-30)26-22(32)13-19(31)14-23(26)33/h7,9-10,13-14,25,31-33,35-36H,6,8,11-12,15H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H36O7 |
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Average Mass | 508.6110 Da |
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Monoisotopic Mass | 508.24610 Da |
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IUPAC Name | 6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC(CC(=O)C2=C1O)C1=C(O)C=C(O)C=C1O |
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InChI Identifier | InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)10-12-20-28(35)21(11-9-17(3)4)30-27(29(20)36)24(34)15-25(37-30)26-22(32)13-19(31)14-23(26)33/h7,9-10,13-14,25,31-33,35-36H,6,8,11-12,15H2,1-5H3 |
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InChI Key | YRULPRHKGJUFLO-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 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-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 | Flavans |
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Direct Parent | 8-prenylated flavanones |
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Alternative Parents | |
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Substituents | - 6-prenylated flavanone
- 8-prenylated flavanone
- 6-prenylated flavan
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Flavanone
- Chromone
- Bicyclic monoterpenoid
- Benzopyran
- Chromane
- Aromatic monoterpenoid
- 1-benzopyran
- Monoterpenoid
- Benzenetriol
- Phloroglucinol derivative
- Aryl alkyl ketone
- Aryl ketone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Polyol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organic oxygen compound
- 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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