Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 03:04:49 UTC |
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Updated at | 2022-09-10 03:04:49 UTC |
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NP-MRD ID | NP0294503 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-{[(9s,10r)-9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl]oxy}-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one |
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Description | 5-{[(9S,10R)-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]oxy}-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,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-{[(9s,10r)-9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl]oxy}-8,8-dimethyl-3,10-bis(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 5-{[(9S,10R)-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]oxy}-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one. |
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Structure | CC(C)(C=C)C1=CC2=C(O[C@H]3[C@H](O)C(C)(C)OC4=CC=C5C=CC(=O)OC5=C34)C3=C(OC(C)(C)C=C3)C(=C2OC1=O)C(C)(C)C=C InChI=1S/C38H40O8/c1-11-35(3,4)23-19-22-29(21-17-18-37(7,8)46-31(21)27(36(5,6)12-2)30(22)44-34(23)41)43-32-26-24(45-38(9,10)33(32)40)15-13-20-14-16-25(39)42-28(20)26/h11-19,32-33,40H,1-2H2,3-10H3/t32-,33+/m1/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 | (13S,14R)-14-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-4-one |
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Traditional Name | (13S,14R)-14-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C=C)C1=CC2=C(O[C@H]3[C@H](O)C(C)(C)OC4=CC=C5C=CC(=O)OC5=C34)C3=C(OC(C)(C)C=C3)C(=C2OC1=O)C(C)(C)C=C |
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InChI Identifier | InChI=1S/C38H40O8/c1-11-35(3,4)23-19-22-29(21-17-18-37(7,8)46-31(21)27(36(5,6)12-2)30(22)44-34(23)41)43-32-26-24(45-38(9,10)33(32)40)15-13-20-14-16-25(39)42-28(20)26/h11-19,32-33,40H,1-2H2,3-10H3/t32-,33+/m1/s1 |
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InChI Key | WHUBSMIUXWASLV-SAIUNTKASA-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 | - Angular pyranocoumarin
- Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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