Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 22:46:15 UTC |
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Updated at | 2022-04-28 22:46:15 UTC |
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NP-MRD ID | NP0077639 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Hypoglaunine D |
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Description | [(1S,3S,13R,14R,17S,18S,19S,20S,21S,22S,23R,24R,25R)-18,19,21,22,24-pentakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (+)-Hypoglaunine D is found in Tripterygium hypoglaucum and Tripterygium hypoglaucum Hook.f.. Based on a literature review very few articles have been published on [(1S,3S,13R,14R,17S,18S,19S,20S,21S,22S,23R,24R,25R)-18,19,21,22,24-pentakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate. |
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Structure | C[C@@H]1[C@@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(=O)C4=CC=CO4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@]4(C)COC(=O)C3=C1C=CN=C3)[C@]2(C)O InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-37(50)27-11-10-14-52-27)33(58-23(6)46)29(55-20(3)43)28-31(57-22(5)45)41(40,39(32,9)51)61-38(28,8)16-53-36(49)26-15-42-13-12-25(18)26/h10-15,18-19,28-34,51H,16-17H2,1-9H3/t18-,19-,28-,29+,30-,31-,32+,33-,34-,38-,39-,40+,41+/m1/s1 |
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Synonyms | Value | Source |
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[(1S,3S,13R,14R,17S,18S,19S,20S,21S,22S,23R,24R,25R)-18,19,21,22,24-Pentakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylic acid | Generator |
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Chemical Formula | C41H47NO19 |
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Average Mass | 857.8150 Da |
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Monoisotopic Mass | 857.27423 Da |
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IUPAC Name | [(1S,3S,13R,14R,17S,18S,19S,20S,21S,22S,23R,24R,25R)-18,19,21,22,24-pentakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate |
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Traditional Name | [(1S,3S,13R,14R,17S,18S,19S,20S,21S,22S,23R,24R,25R)-18,19,21,22,24-pentakis(acetyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(=O)C4=CC=CO4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@]4(C)COC(=O)C3=C1C=CN=C3)[C@]2(C)O |
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InChI Identifier | InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-37(50)27-11-10-14-52-27)33(58-23(6)46)29(55-20(3)43)28-31(57-22(5)45)41(40,39(32,9)51)61-38(28,8)16-53-36(49)26-15-42-13-12-25(18)26/h10-15,18-19,28-34,51H,16-17H2,1-9H3/t18-,19-,28-,29+,30-,31-,32+,33-,34-,38-,39-,40+,41+/m1/s1 |
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InChI Key | KQXBVFVORGQCER-CUTQBZLGSA-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 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
- Sesquiterpenoid
- Agarofuran
- Furoic acid ester
- Pyridine carboxylic acid
- Furoic acid or derivatives
- Oxepane
- Pyridine
- Monosaccharide
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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