| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:28:36 UTC |
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| Updated at | 2022-04-29 06:28:36 UTC |
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| NP-MRD ID | NP0086107 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tripterygiumine P |
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| Description | 25-(Acetyloxy)-19,20,22,23,26-pentahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-15-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Tripterygiumine P is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on 25-(acetyloxy)-19,20,22,23,26-pentahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-15-yl benzoate. |
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| Structure | CC(=O)OC1C2C(O)C(O)C3(CO)C(O)C(O)C4OC(=O)C(C)(CCC5=NC=CC=C5C(=O)OCC2(C)OC13C4(C)O)OC(=O)C1=CC=CC=C1 InChI=1S/C35H41NO15/c1-17(38)48-26-21-22(39)24(41)34(15-37)25(42)23(40)27-33(4,46)35(26,34)51-32(21,3)16-47-29(44)19-11-8-14-36-20(19)12-13-31(2,30(45)49-27)50-28(43)18-9-6-5-7-10-18/h5-11,14,21-27,37,39-42,46H,12-13,15-16H2,1-4H3 |
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| Synonyms | | Value | Source |
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| 25-(Acetyloxy)-19,20,22,23,26-pentahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-15-yl benzoic acid | Generator |
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| Chemical Formula | C35H41NO15 |
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| Average Mass | 715.7050 Da |
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| Monoisotopic Mass | 715.24762 Da |
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| IUPAC Name | 25-(acetyloxy)-19,20,22,23,26-pentahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-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 benzoate |
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| Traditional Name | 25-(acetyloxy)-19,20,22,23,26-pentahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-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 benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1C2C(O)C(O)C3(CO)C(O)C(O)C4OC(=O)C(C)(CCC5=NC=CC=C5C(=O)OCC2(C)OC13C4(C)O)OC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C35H41NO15/c1-17(38)48-26-21-22(39)24(41)34(15-37)25(42)23(40)27-33(4,46)35(26,34)51-32(21,3)16-47-29(44)19-11-8-14-36-20(19)12-13-31(2,30(45)49-27)50-28(43)18-9-6-5-7-10-18/h5-11,14,21-27,37,39-42,46H,12-13,15-16H2,1-4H3 |
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| InChI Key | CSONBVUHYPXFIH-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
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Pyridine carboxylic acid
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Benzenoid
- Pyridine
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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