| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:12:40 UTC |
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| Updated at | 2021-07-15 17:15:49 UTC |
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| NP-MRD ID | NP0013918 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Similanpyrone C |
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| Provided By | NPAtlas |
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| Description | Similanpyrone C belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Similanpyrone C is found in Aspergillus. Similanpyrone C was first documented in 2015 (PMID: 25789601). Based on a literature review very few articles have been published on Similanpyrone C. |
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| Structure | [H]OC1=C2C(=O)OC(=C([H])C2=C([H])C2=C1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(O2)O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H])C([H])([H])[H] InChI=1S/C19H20O6/c1-9-4-14-15(25-19(9)8-13(20)6-11(3)24-19)7-12-5-10(2)23-18(22)16(12)17(14)21/h5,7,9,11,21H,4,6,8H2,1-3H3/t9-,11+,19-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H20O6 |
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| Average Mass | 344.3630 Da |
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| Monoisotopic Mass | 344.12599 Da |
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| IUPAC Name | (2S,3'S,6R)-5'-hydroxy-3',6,8'-trimethyl-4',6'-dihydro-3'H-spiro[oxane-2,2'-pyrano[2,3-g]isochromene]-4,6'-dione |
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| Traditional Name | (2S,3'S,6R)-5'-hydroxy-3',6,8'-trimethyl-3',4'-dihydrospiro[oxane-2,2'-pyrano[2,3-g]isochromene]-4,6'-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CC(=O)C[C@]2(O1)OC1=C(C[C@@H]2C)C(O)=C2C(=O)OC(C)=CC2=C1 |
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| InChI Identifier | InChI=1S/C19H20O6/c1-9-4-14-15(25-19(9)8-13(20)6-11(3)24-19)7-12-5-10(2)23-18(22)16(12)17(14)21/h5,7,9,11,21H,4,6,8H2,1-3H3/t9-,11+,19-/m0/s1 |
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| InChI Key | FPONKDFKTFKMKI-NWJBQHJCSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. |
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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 | Pyranochromenes |
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| Alternative Parents | |
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| Substituents | - Pyranochromene
- Isocoumarin
- 2-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- Ketal
- Pyranone
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Cyclic ketone
- Lactone
- Ketone
- Oxacycle
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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