Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 14:19:05 UTC |
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Updated at | 2022-09-06 14:19:06 UTC |
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NP-MRD ID | NP0232919 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid |
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Description | Rhizoxin S1 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Rhizoxin S1. |
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Structure | C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H](O)C[C@H](CC(O)=O)C\C=C\C(=O)O1 InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H47NO9 |
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Average Mass | 613.7480 Da |
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Monoisotopic Mass | 613.32508 Da |
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IUPAC Name | 2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid |
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Traditional Name | [(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H](O)C[C@H](CC(O)=O)C\C=C\C(=O)O1 |
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InChI Identifier | InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1 |
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InChI Key | PXJPQCKYDGVLKQ-RSIKLJMGSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Macrolide
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- 2,4-disubstituted 1,3-oxazole
- Dicarboxylic acid or derivatives
- Azole
- Heteroaromatic compound
- Oxazole
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Azacycle
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Organonitrogen 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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