Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:14:46 UTC |
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Updated at | 2022-09-04 00:14:47 UTC |
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NP-MRD ID | NP0184974 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4s)-4,6,9-trihydroxy-8-methoxy-2-(2-oxopropyl)-2h,3h,4h-naphtho[2,3-b]pyran-5,10-dione |
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Description | (2R,4S)-4,6,9-trihydroxy-8-methoxy-2-(2-oxopropyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-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. (2r,4s)-4,6,9-trihydroxy-8-methoxy-2-(2-oxopropyl)-2h,3h,4h-naphtho[2,3-b]pyran-5,10-dione is found in Ophiocordyceps unilateralis. Based on a literature review very few articles have been published on (2R,4S)-4,6,9-trihydroxy-8-methoxy-2-(2-oxopropyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione. |
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Structure | COC1=CC(O)=C2C(=O)C3=C(O[C@@H](CC(C)=O)C[C@@H]3O)C(=O)C2=C1O InChI=1S/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19-21H,3-4H2,1-2H3/t7-,8-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H16O8 |
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Average Mass | 348.3070 Da |
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Monoisotopic Mass | 348.08452 Da |
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IUPAC Name | (2R,4S)-4,6,9-trihydroxy-8-methoxy-2-(2-oxopropyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione |
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Traditional Name | (2R,4S)-4,6,9-trihydroxy-8-methoxy-2-(2-oxopropyl)-2H,3H,4H-naphtho[2,3-b]pyran-5,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)C3=C(O[C@@H](CC(C)=O)C[C@@H]3O)C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19-21H,3-4H2,1-2H3/t7-,8-/m0/s1 |
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InChI Key | QJFPHYRULNXPLS-YUMQZZPRSA-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
- Naphthalene
- Anisole
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Vinylogous ester
- Vinylogous acid
- Ketone
- Secondary alcohol
- Polyol
- Oxacycle
- Ether
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- 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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