Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:33:57 UTC |
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Updated at | 2022-09-12 16:33:57 UTC |
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NP-MRD ID | NP0330826 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,10-dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-2h,3h,4h-naphtho[2,3-b]pyran-6,9-dione |
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Description | 5,10-Dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-2H,3H,4H,6H,9H-naphtho[2,3-b]pyran-6,9-dione belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. 5,10-dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-2h,3h,4h-naphtho[2,3-b]pyran-6,9-dione is found in Ophiocordyceps unilateralis. Based on a literature review very few articles have been published on 5,10-dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-2H,3H,4H,6H,9H-naphtho[2,3-b]pyran-6,9-dione. |
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Structure | COC1CC(CC(C)=O)OC2=C1C(O)=C1C(=O)C=C(OC)C(=O)C1=C2O InChI=1S/C18H18O8/c1-7(19)4-8-5-10(24-2)13-16(22)12-9(20)6-11(25-3)15(21)14(12)17(23)18(13)26-8/h6,8,10,22-23H,4-5H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H18O8 |
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Average Mass | 362.3340 Da |
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Monoisotopic Mass | 362.10017 Da |
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IUPAC Name | 5,10-dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-2H,3H,4H,6H,9H-naphtho[2,3-b]pyran-6,9-dione |
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Traditional Name | 5,10-dihydroxy-4,8-dimethoxy-2-(2-oxopropyl)-2H,3H,4H-naphtho[2,3-b]pyran-6,9-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1CC(CC(C)=O)OC2=C1C(O)=C1C(=O)C=C(OC)C(=O)C1=C2O |
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InChI Identifier | InChI=1S/C18H18O8/c1-7(19)4-8-5-10(24-2)13-16(22)12-9(20)6-11(25-3)15(21)14(12)17(23)18(13)26-8/h6,8,10,22-23H,4-5H2,1-3H3 |
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InChI Key | WIXFPFOILOMAPF-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Naphthoquinone
- Chromane
- Benzopyran
- Naphthalene
- 1-benzopyran
- Aryl ketone
- Quinone
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Vinylogous ester
- Vinylogous acid
- Ketone
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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