Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 19:40:38 UTC |
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Updated at | 2022-06-29 19:40:39 UTC |
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NP-MRD ID | NP0139131 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ebenifoline E-II |
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Description | 18,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-24-yl benzoate belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Ebenifoline E-II is found in Euonymus phellomanus, Monteverdia spinosa and Tripterygium wilfordii. 18,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-24-yl benzoate is a moderately basic compound (based on its pKa). |
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Structure | CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(=O)C5=CC=CC=C5)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O InChI=1S/C48H51NO18/c1-24-25(2)41(54)65-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(63-29(6)53)35(61-27(4)51)33-37(64-42(55)30-16-11-9-12-17-30)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40,58H,22-23H2,1-8H3 |
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Synonyms | Value | Source |
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18,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-24-yl benzoic acid | Generator | 18,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-24-yl benzoic acid | Generator |
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Chemical Formula | C48H51NO18 |
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Average Mass | 929.9250 Da |
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Monoisotopic Mass | 929.31061 Da |
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IUPAC Name | 18,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate |
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Traditional Name | 18,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(=O)C5=CC=CC=C5)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O |
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InChI Identifier | InChI=1S/C48H51NO18/c1-24-25(2)41(54)65-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(63-29(6)53)35(61-27(4)51)33-37(64-42(55)30-16-11-9-12-17-30)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40,58H,22-23H2,1-8H3 |
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InChI Key | PYDAEIINPZJDBO-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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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