| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 05:18:31 UTC |
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| Updated at | 2022-09-03 05:18:31 UTC |
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| NP-MRD ID | NP0169371 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate |
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| Description | 20,22,23,25-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-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 terpene lactones. These are prenol lipids containing a lactone ring. 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-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 | CC1OC2C(OC(=O)C3=CC=CC=C3)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C3CCC1=O)C2(C)O InChI=1S/C43H49NO18/c1-21-30(50)17-16-29-28(15-12-18-44-29)39(52)55-19-40(7)31-32(57-23(3)46)36(59-25(5)48)42(20-54-22(2)45)37(60-26(6)49)33(61-38(51)27-13-10-9-11-14-27)35(56-21)41(8,53)43(42,62-40)34(31)58-24(4)47/h9-15,18,21,31-37,53H,16-17,19-20H2,1-8H3 |
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| Synonyms | | Value | Source |
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| 20,22,23,25-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-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 | C43H49NO18 |
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| Average Mass | 867.8540 Da |
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| Monoisotopic Mass | 867.29496 Da |
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| IUPAC Name | 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-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 | 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,16,26-trimethyl-6,15-dioxo-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 | CC1OC2C(OC(=O)C3=CC=CC=C3)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C3CCC1=O)C2(C)O |
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| InChI Identifier | InChI=1S/C43H49NO18/c1-21-30(50)17-16-29-28(15-12-18-44-29)39(52)55-19-40(7)31-32(57-23(3)46)36(59-25(5)48)42(20-54-22(2)45)37(60-26(6)49)33(61-38(51)27-13-10-9-11-14-27)35(56-21)41(8,53)43(42,62-40)34(31)58-24(4)47/h9-15,18,21,31-37,53H,16-17,19-20H2,1-8H3 |
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| InChI Key | KQULAUAVGSARMD-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, 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 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
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Pyridine carboxylic acid
- Benzoyl
- Oxepane
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Cyclic ketone
- Azacycle
- Ether
- Dialkyl ether
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- 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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