Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 00:22:10 UTC |
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Updated at | 2022-04-29 00:22:10 UTC |
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NP-MRD ID | NP0079337 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Taxezopidine J |
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Description | (1R,3R,4S,5S,7S,10S,11S,12R,14S)-4,11,12-tris(acetyloxy)-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.0³,¹⁴.0⁵,¹⁰]Heptadec-13(17)-en-7-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Taxezopidine J is found in Taxus cuspidata . Based on a literature review very few articles have been published on (1R,3R,4S,5S,7S,10S,11S,12R,14S)-4,11,12-tris(acetyloxy)-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.0³,¹⁴.0⁵,¹⁰]Heptadec-13(17)-en-7-yl (2E)-3-phenylprop-2-enoate. |
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Structure | CC(=O)O[C@H]1[C@@H]2C[C@@]3(O)OC[C@]2(C)C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@H]12)=C3C InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28+,30-,31+,32+,33-,34-,35+/m0/s1 |
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Synonyms | Value | Source |
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(1R,3R,4S,5S,7S,10S,11S,12R,14S)-4,11,12-Tris(acetyloxy)-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.0,.0,]heptadec-13(17)-en-7-yl (2E)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C35H42O10 |
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Average Mass | 622.7110 Da |
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Monoisotopic Mass | 622.27780 Da |
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IUPAC Name | (1R,3R,4S,5S,7S,10S,11S,12R,14S)-4,11,12-tris(acetyloxy)-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.0^{3,14}.0^{5,10}]heptadec-13(17)-en-7-yl (2E)-3-phenylprop-2-enoate |
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Traditional Name | (1R,3R,4S,5S,7S,10S,11S,12R,14S)-4,11,12-tris(acetyloxy)-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.0^{3,14}.0^{5,10}]heptadec-13(17)-en-7-yl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1[C@@H]2C[C@@]3(O)OC[C@]2(C)C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@H]12)=C3C |
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InChI Identifier | InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28+,30-,31+,32+,33-,34-,35+/m0/s1 |
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InChI Key | CEAAWQZVSISBFI-SFFJLRLBSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Styrene
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- 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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