| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:28:27 UTC |
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| Updated at | 2022-04-29 06:28:28 UTC |
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| NP-MRD ID | NP0086104 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tripterygiumine M |
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| Description | 20,22-Bis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-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-19-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Tripterygiumine M is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on 20,22-bis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-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-19-yl benzoate. |
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| Structure | CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(O)C2C(=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C(OC1=O)C4(C)O InChI=1S/C39H43NO16/c1-19-14-15-25-24(13-10-16-40-25)35(48)51-17-36(5)26-27(44)30(52-21(3)42)38(18-50-20(2)41)32(53-22(4)43)28(54-34(47)23-11-8-7-9-12-23)31(55-33(19)46)37(6,49)39(38,56-36)29(26)45/h7-13,16,19,26,28-32,45,49H,14-15,17-18H2,1-6H3 |
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| Synonyms | | Value | Source |
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| 20,22-Bis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-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-19-yl benzoic acid | Generator |
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| Chemical Formula | C39H43NO16 |
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| Average Mass | 781.7640 Da |
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| Monoisotopic Mass | 781.25818 Da |
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| IUPAC Name | 20,22-bis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-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-19-yl benzoate |
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| Traditional Name | 20,22-bis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-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-19-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(O)C2C(=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C(OC1=O)C4(C)O |
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| InChI Identifier | InChI=1S/C39H43NO16/c1-19-14-15-25-24(13-10-16-40-25)35(48)51-17-36(5)26-27(44)30(52-21(3)42)38(18-50-20(2)41)32(53-22(4)43)28(54-34(47)23-11-8-7-9-12-23)31(55-33(19)46)37(6,49)39(38,56-36)29(26)45/h7-13,16,19,26,28-32,45,49H,14-15,17-18H2,1-6H3 |
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| InChI Key | DXRMJFVDDKKERZ-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Hexacarboxylic acids and derivatives |
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| Direct Parent | Hexacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hexacarboxylic acid or derivatives
- Terpene lactone
- Sesquiterpenoid
- Agarofuran
- Benzoate ester
- Pyridine carboxylic acid
- Benzoic acid or derivatives
- Benzoyl
- Alpha-acyloxy ketone
- Oxepane
- Benzenoid
- Pyridine
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- 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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