Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 11:25:43 UTC |
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Updated at | 2022-09-09 11:25:43 UTC |
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NP-MRD ID | NP0283944 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-3-[(4r)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3h,4h-pyrano[3,2-g]chromen-4-yl]-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one |
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Description | (6R)-5-hydroxy-6-[5-hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. 5-hydroxy-3-[(4r)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3h,4h-pyrano[3,2-g]chromen-4-yl]-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one is found in Citrus hassaku. Based on a literature review very few articles have been published on (6R)-5-hydroxy-6-[5-hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one. |
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Structure | CC(C)(C=C)C1=C2OC(=O)C(=CC2=C(O)C2=C1OC(C)(C)C=C2)[C@@H]1CC(C)(C)OC2=C1C(O)=C1C=CC(=O)OC1=C2C(C)(C)C=C InChI=1S/C38H40O8/c1-11-35(3,4)26-31-22(28(40)20-15-16-37(7,8)45-32(20)26)17-21(34(42)44-31)23-18-38(9,10)46-33-25(23)29(41)19-13-14-24(39)43-30(19)27(33)36(5,6)12-2/h11-17,23,40-41H,1-2,18H2,3-10H3/t23-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C38H40O8 |
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Average Mass | 624.7300 Da |
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Monoisotopic Mass | 624.27232 Da |
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IUPAC Name | (11R)-9-hydroxy-11-[5-hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2-(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraen-5-one |
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Traditional Name | (11R)-9-hydroxy-11-[5-hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxopyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2-(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraen-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C=C)C1=C2OC(=O)C(=CC2=C(O)C2=C1OC(C)(C)C=C2)[C@@H]1CC(C)(C)OC2=C1C(O)=C1C=CC(=O)OC1=C2C(C)(C)C=C |
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InChI Identifier | InChI=1S/C38H40O8/c1-11-35(3,4)26-31-22(28(40)20-15-16-37(7,8)45-32(20)26)17-21(34(42)44-31)23-18-38(9,10)46-33-25(23)29(41)19-13-14-24(39)43-30(19)27(33)36(5,6)12-2/h11-17,23,40-41H,1-2,18H2,3-10H3/t23-/m0/s1 |
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InChI Key | FURJBUFALVRNOD-QHCPKHFHSA-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 linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Pyranocoumarins |
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Direct Parent | Linear pyranocoumarins |
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Alternative Parents | |
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Substituents | - Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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