Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 20:59:33 UTC |
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Updated at | 2022-09-11 20:59:33 UTC |
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NP-MRD ID | NP0319781 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,5ar,5br,7ar,8r,9s,11ar,11br,13ar,13br)-9-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
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Description | 3Beta-[(E)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3as,5ar,5br,7ar,8r,9s,11ar,11br,13ar,13br)-9-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Betula pubescens. Based on a literature review very few articles have been published on 3beta-[(E)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-oic acid. |
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Structure | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C(O)=C6)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O InChI=1S/C39H54O7/c1-23(2)25-13-18-39(34(44)45)20-19-37(5)26(33(25)39)9-11-30-35(3)16-15-31(36(4,22-40)29(35)14-17-38(30,37)6)46-32(43)12-8-24-7-10-27(41)28(42)21-24/h7-8,10,12,21,25-26,29-31,33,40-42H,1,9,11,13-20,22H2,2-6H3,(H,44,45)/b12-8+/t25-,26+,29+,30+,31-,33+,35-,36-,37+,38+,39-/m0/s1 |
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Synonyms | Value | Source |
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3b-[(e)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-Oate | Generator | 3b-[(e)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-Oic acid | Generator | 3beta-[(e)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-Oate | Generator | 3Β-[(e)-3-(3,4-dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-Oate | Generator | 3Β-[(e)-3-(3,4-dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-Oic acid | Generator |
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Chemical Formula | C39H54O7 |
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Average Mass | 634.8540 Da |
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Monoisotopic Mass | 634.38695 Da |
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IUPAC Name | (1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid |
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Traditional Name | (1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C(O)=C6)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O |
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InChI Identifier | InChI=1S/C39H54O7/c1-23(2)25-13-18-39(34(44)45)20-19-37(5)26(33(25)39)9-11-30-35(3)16-15-31(36(4,22-40)29(35)14-17-38(30,37)6)46-32(43)12-8-24-7-10-27(41)28(42)21-24/h7-8,10,12,21,25-26,29-31,33,40-42H,1,9,11,13-20,22H2,2-6H3,(H,44,45)/b12-8+/t25-,26+,29+,30+,31-,33+,35-,36-,37+,38+,39-/m0/s1 |
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InChI Key | SAYWOIZAPMGEFK-CODPKKIVSA-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
- 18-oxosteroid
- 18-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Steroid
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Styrene
- Catechol
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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