| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 07:09:10 UTC |
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| Updated at | 2022-09-05 07:09:10 UTC |
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| NP-MRD ID | NP0209655 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,6,8-trihydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)xanthen-9-one |
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| Description | Hyperxanthone D belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 2,6,8-trihydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)xanthen-9-one is found in Hypericum scabrum. Based on a literature review very few articles have been published on hyperxanthone D. |
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| Structure | CC(=C)C(O)CC1=C2C(OC3=CC(O)=CC(O)=C3C2=O)=CC=C1O InChI=1S/C18H16O6/c1-8(2)12(21)7-10-11(20)3-4-14-16(10)18(23)17-13(22)5-9(19)6-15(17)24-14/h3-6,12,19-22H,1,7H2,2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H16O6 |
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| Average Mass | 328.3200 Da |
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| Monoisotopic Mass | 328.09469 Da |
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| IUPAC Name | 2,6,8-trihydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)-9H-xanthen-9-one |
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| Traditional Name | 2,6,8-trihydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)xanthen-9-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=C)C(O)CC1=C2C(OC3=CC(O)=CC(O)=C3C2=O)=CC=C1O |
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| InChI Identifier | InChI=1S/C18H16O6/c1-8(2)12(21)7-10-11(20)3-4-14-16(10)18(23)17-13(22)5-9(19)6-15(17)24-14/h3-6,12,19-22H,1,7H2,2H3 |
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| InChI Key | YBIZIJLYKSWSGG-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 xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | 8-prenylated xanthones |
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| Alternative Parents | |
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| Substituents | - 8-prenylated xanthone
- Chromone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- 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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