Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 02:08:21 UTC |
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Updated at | 2022-09-10 02:08:22 UTC |
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NP-MRD ID | NP0293881 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-ethyl butanedioate |
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Description | Lupa-20(29)-ene-3beta,28-diol 3-[(E)-3-(4-hydroxyphenyl)acrylate]28-(4-ethoxy-4-oxobutyrate) belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-ethyl butanedioate is found in Diospyros maritima. Based on a literature review very few articles have been published on Lupa-20(29)-ene-3beta,28-diol 3-[(E)-3-(4-hydroxyphenyl)acrylate]28-(4-ethoxy-4-oxobutyrate). |
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Structure | CCOC(=O)CCC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)\C=C\C5=CC=C(O)C=C5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C InChI=1S/C45H64O7/c1-9-50-37(47)18-19-38(48)51-28-45-25-20-32(29(2)3)40(45)33-15-16-35-42(6)23-22-36(52-39(49)17-12-30-10-13-31(46)14-11-30)41(4,5)34(42)21-24-44(35,8)43(33,7)26-27-45/h10-14,17,32-36,40,46H,2,9,15-16,18-28H2,1,3-8H3/b17-12+/t32-,33+,34-,35+,36-,40+,42-,43+,44+,45+/m0/s1 |
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Synonyms | Value | Source |
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Lupa-20(29)-ene-3b,28-diol 3-[(e)-3-(4-hydroxyphenyl)acrylate]28-(4-ethoxy-4-oxobutyrate) | Generator | Lupa-20(29)-ene-3b,28-diol 3-[(e)-3-(4-hydroxyphenyl)acrylic acid]28-(4-ethoxy-4-oxobutyric acid) | Generator | Lupa-20(29)-ene-3beta,28-diol 3-[(e)-3-(4-hydroxyphenyl)acrylic acid]28-(4-ethoxy-4-oxobutyric acid) | Generator | Lupa-20(29)-ene-3β,28-diol 3-[(e)-3-(4-hydroxyphenyl)acrylate]28-(4-ethoxy-4-oxobutyrate) | Generator | Lupa-20(29)-ene-3β,28-diol 3-[(e)-3-(4-hydroxyphenyl)acrylic acid]28-(4-ethoxy-4-oxobutyric acid) | Generator |
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Chemical Formula | C45H64O7 |
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Average Mass | 717.0000 Da |
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Monoisotopic Mass | 716.46520 Da |
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IUPAC Name | 1-ethyl 4-[(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methyl butanedioate |
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Traditional Name | 1-ethyl 4-[(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methyl butanedioate |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)CCC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)\C=C\C5=CC=C(O)C=C5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C |
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InChI Identifier | InChI=1S/C45H64O7/c1-9-50-37(47)18-19-38(48)51-28-45-25-20-32(29(2)3)40(45)33-15-16-35-42(6)23-22-36(52-39(49)17-12-30-10-13-31(46)14-11-30)41(4,5)34(42)21-24-44(35,8)43(33,7)26-27-45/h10-14,17,32-36,40,46H,2,9,15-16,18-28H2,1,3-8H3/b17-12+/t32-,33+,34-,35+,36-,40+,42-,43+,44+,45+/m0/s1 |
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InChI Key | JTYJREBXUVSAHQ-JYDGLHDLSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid ester
- Steroid
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Tricarboxylic acid or derivatives
- Styrene
- Fatty acid ester
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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