| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 06:37:28 UTC |
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| Updated at | 2022-09-08 06:37:28 UTC |
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| NP-MRD ID | NP0263441 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2s,4r,8r,9s,10z,12r)-11-({[(2r,3s,4r,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-ethoxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate |
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| Description | (1R,8Z,11Z)-1beta-Isopropyl-4,7-dimethyl-6alpha-[[(2E)-3-(1-methyl-4-imidazolyl)acryloyl]oxy]-10-ethoxy-11-(2-O-acetyl-beta-D-arabinopyranosyloxymethyl)-7beta,10beta-epoxy-1,2,4abeta,5,6,7,10,12abeta-octahydrobenzocyclodecene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2s,4r,8r,9s,10z,12r)-11-({[(2r,3s,4r,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-ethoxy-8-isopropyl-1,5-dimethyl-15-oxatricyclo[10.2.1.0⁴,⁹]pentadeca-5,10,13-trien-2-yl (2e)-3-(1-methylimidazol-4-yl)prop-2-enoate is found in Erythropodium caribaeorum. Based on a literature review very few articles have been published on (1R,8Z,11Z)-1beta-Isopropyl-4,7-dimethyl-6alpha-[[(2E)-3-(1-methyl-4-imidazolyl)acryloyl]oxy]-10-ethoxy-11-(2-O-acetyl-beta-D-arabinopyranosyloxymethyl)-7beta,10beta-epoxy-1,2,4abeta,5,6,7,10,12abeta-octahydrobenzocyclodecene. |
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| Structure | CCO[C@@]12O[C@@](C)(C=C1)[C@H](C[C@@H]1[C@H](\C=C2\CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@H](CC=C1C)C(C)C)OC(=O)\C=C\C1=CN(C)C=N1 InChI=1S/C36H50N2O10/c1-8-45-36-14-13-35(6,48-36)30(47-31(41)12-10-25-17-38(7)20-37-25)16-27-22(4)9-11-26(21(2)3)28(27)15-24(36)18-43-34-33(46-23(5)39)32(42)29(40)19-44-34/h9-10,12-15,17,20-21,26-30,32-34,40,42H,8,11,16,18-19H2,1-7H3/b12-10+,24-15-/t26-,27+,28-,29-,30+,32-,33+,34-,35+,36-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,8Z,11Z)-1b-Isopropyl-4,7-dimethyl-6a-[[(2E)-3-(1-methyl-4-imidazolyl)acryloyl]oxy]-10-ethoxy-11-(2-O-acetyl-b-D-arabinopyranosyloxymethyl)-7b,10b-epoxy-1,2,4abeta,5,6,7,10,12abeta-octahydrobenzocyclodecene | Generator | | (1R,8Z,11Z)-1Β-isopropyl-4,7-dimethyl-6α-[[(2E)-3-(1-methyl-4-imidazolyl)acryloyl]oxy]-10-ethoxy-11-(2-O-acetyl-β-D-arabinopyranosyloxymethyl)-7β,10β-epoxy-1,2,4abeta,5,6,7,10,12abeta-octahydrobenzocyclodecene | Generator |
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| Chemical Formula | C36H50N2O10 |
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| Average Mass | 670.8000 Da |
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| Monoisotopic Mass | 670.34655 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CCO[C@@]12O[C@@](C)(C=C1)[C@H](C[C@@H]1[C@H](\C=C2\CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@H](CC=C1C)C(C)C)OC(=O)\C=C\C1=CN(C)C=N1 |
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| InChI Identifier | InChI=1S/C36H50N2O10/c1-8-45-36-14-13-35(6,48-36)30(47-31(41)12-10-25-17-38(7)20-37-25)16-27-22(4)9-11-26(21(2)3)28(27)15-24(36)18-43-34-33(46-23(5)39)32(42)29(40)19-44-34/h9-10,12-15,17,20-21,26-30,32-34,40,42H,8,11,16,18-19H2,1-7H3/b12-10+,24-15-/t26-,27+,28-,29-,30+,32-,33+,34-,35+,36-/m1/s1 |
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| InChI Key | LSERISPQLQYBTH-CZLMMOEHSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Glycosyl compound
- O-glycosyl compound
- Imidazolyl carboxylic acid derivative
- Fatty acid ester
- Ketal
- Dicarboxylic acid or derivatives
- Monosaccharide
- N-substituted imidazole
- Oxane
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Heteroaromatic compound
- Azole
- Dihydrofuran
- Imidazole
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- Organopnictogen compound
- Hydrocarbon derivative
- 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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