Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 02:41:33 UTC |
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Updated at | 2022-09-05 02:41:34 UTC |
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NP-MRD ID | NP0206444 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4,12-bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate |
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Description | {4,12-Bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl}methyl benzoate belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. {4,12-bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate is found in Euphorbia esula. {4,12-Bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl}methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(C)C(=O)OC1C(C)=CC23C(C)CC4(OC(=O)C(C)C(C)C)C(C(C=C(C)C(O)C12O)C3=O)C4(C)COC(=O)C1=CC=CC=C1 InChI=1S/C39H52O9/c1-20(2)25(8)33(42)47-32-23(6)17-37-24(7)18-38(48-34(43)26(9)21(3)4)29(28(31(37)41)16-22(5)30(40)39(32,37)45)36(38,10)19-46-35(44)27-14-12-11-13-15-27/h11-17,20-21,24-26,28-30,32,40,45H,18-19H2,1-10H3 |
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Synonyms | Value | Source |
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{4,12-bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-11-yl}methyl benzoic acid | Generator | {4,12-bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoic acid | Generator |
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Chemical Formula | C39H52O9 |
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Average Mass | 664.8360 Da |
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Monoisotopic Mass | 664.36113 Da |
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IUPAC Name | {4,12-bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate |
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Traditional Name | {4,12-bis[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)C(=O)OC1C(C)=CC23C(C)CC4(OC(=O)C(C)C(C)C)C(C(C=C(C)C(O)C12O)C3=O)C4(C)COC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C39H52O9/c1-20(2)25(8)33(42)47-32-23(6)17-37-24(7)18-38(48-34(43)26(9)21(3)4)29(28(31(37)41)16-22(5)30(40)39(32,37)45)36(38,10)19-46-35(44)27-14-12-11-13-15-27/h11-17,20-21,24-26,28-30,32,40,45H,18-19H2,1-10H3 |
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InChI Key | ONTMZBFZLCINHW-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 tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. |
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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 | Diterpenoids |
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Direct Parent | Tigliane and ingenane diterpenoids |
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Alternative Parents | |
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Substituents | - Ingenane diterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Tricarboxylic acid or derivatives
- Benzoyl
- Fatty acid ester
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- 1,2-diol
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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