| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:28:44 UTC |
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| Updated at | 2022-04-29 06:28:44 UTC |
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| NP-MRD ID | NP0086110 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tripterygiumine S |
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| Description | 20,22,25-Tris(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-15-yl furan-3-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Tripterygiumine S is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on 20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-15-yl furan-3-carboxylate. |
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| Structure | CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(=O)C2OC(C)=O)C3(C)O)OC(=O)C1=COC=C1 InChI=1S/C39H43NO19/c1-18(41)52-17-38-30(55-20(3)43)26(45)25-28(54-19(2)42)39(38)37(7,50)29(27(46)31(38)56-21(4)44)57-34(49)35(5,58-32(47)22-11-14-51-15-22)12-10-24-23(9-8-13-40-24)33(48)53-16-36(25,6)59-39/h8-9,11,13-15,25,27-31,46,50H,10,12,16-17H2,1-7H3 |
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| Synonyms | | Value | Source |
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| 20,22,25-Tris(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-15-yl furan-3-carboxylic acid | Generator |
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| Chemical Formula | C39H43NO19 |
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| Average Mass | 829.7610 Da |
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| Monoisotopic Mass | 829.24293 Da |
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| IUPAC Name | 20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl furan-3-carboxylate |
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| Traditional Name | 20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl furan-3-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(=O)C2OC(C)=O)C3(C)O)OC(=O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C39H43NO19/c1-18(41)52-17-38-30(55-20(3)43)26(45)25-28(54-19(2)42)39(38)37(7,50)29(27(46)31(38)56-21(4)44)57-34(49)35(5,58-32(47)22-11-14-51-15-22)12-10-24-23(9-8-13-40-24)33(48)53-16-36(25,6)59-39/h8-9,11,13-15,25,27-31,46,50H,10,12,16-17H2,1-7H3 |
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| InChI Key | LVRWHLVKSXHMFM-UHFFFAOYSA-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
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Alpha-acyloxy ketone
- Oxepane
- Pyridine
- Monosaccharide
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Ketone
- 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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