Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:58:39 UTC |
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Updated at | 2022-09-12 03:58:39 UTC |
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NP-MRD ID | NP0324112 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4r)-9-[(s)-[(2s)-3,3-dimethyloxiran-2-yl](methoxy)methyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2h-1,10-dioxatetraphen-5-one |
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Description | 14-Methoxytajixanthone belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. (3s,4r)-9-[(s)-[(2s)-3,3-dimethyloxiran-2-yl](methoxy)methyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2h-1,10-dioxatetraphen-5-one is found in Aspergillus rugulosus. (3s,4r)-9-[(s)-[(2s)-3,3-dimethyloxiran-2-yl](methoxy)methyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2h-1,10-dioxatetraphen-5-one was first documented in 2006 (PMID: 16526278). Based on a literature review a small amount of articles have been published on 14-methoxytajixanthone (PMID: 19013822) (PMID: 19627125). |
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Structure | CO[C@H]([C@@H]1OC1(C)C)C1=C2OC3=CC(C)=C4OC[C@@H]([C@@H](O)C4=C3C(=O)C2=C(O)C=C1)C(C)=C InChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3/t14-,20-,24+,25+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H28O7 |
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Average Mass | 452.5030 Da |
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Monoisotopic Mass | 452.18350 Da |
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IUPAC Name | (3S,4R)-9-[(S)-[(2S)-3,3-dimethyloxiran-2-yl](methoxy)methyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one |
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Traditional Name | (3S,4R)-9-[(S)-[(2S)-3,3-dimethyloxiran-2-yl](methoxy)methyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2H-1,10-dioxatetraphen-5-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]([C@@H]1OC1(C)C)C1=C2OC3=CC(C)=C4OC[C@@H]([C@@H](O)C4=C3C(=O)C2=C(O)C=C1)C(C)=C |
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InChI Identifier | InChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3/t14-,20-,24+,25+/m1/s1 |
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InChI Key | GHOFXWXPHPERFR-HYWGBUEBSA-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 pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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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 | Pyranoxanthones |
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Alternative Parents | |
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Substituents | - Pyranoxanthone
- Chromone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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