Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 10:07:21 UTC |
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Updated at | 2022-09-07 10:07:21 UTC |
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NP-MRD ID | NP0248035 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6-dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoate |
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Description | {5,6-Dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoate 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. {5,6-dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoate is found in Euphorbia cotinifolia. {5,6-Dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(=O)OCC1=CC2C3C(CC(C)C4(C=C(C)C(OC(=O)C(C)C)C4(O)C1O)C2=O)C3(C)C InChI=1S/C28H40O7/c1-13(2)24(31)34-12-17-10-18-20-19(26(20,7)8)9-16(6)27(22(18)30)11-15(5)23(28(27,33)21(17)29)35-25(32)14(3)4/h10-11,13-14,16,18-21,23,29,33H,9,12H2,1-8H3 |
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Synonyms | Value | Source |
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{5,6-dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoic acid | Generator | {5,6-dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoic acid | Generator |
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Chemical Formula | C28H40O7 |
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Average Mass | 488.6210 Da |
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Monoisotopic Mass | 488.27740 Da |
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IUPAC Name | {5,6-dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoate |
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Traditional Name | {5,6-dihydroxy-3,11,11,14-tetramethyl-4-[(2-methylpropanoyl)oxy]-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)OCC1=CC2C3C(CC(C)C4(C=C(C)C(OC(=O)C(C)C)C4(O)C1O)C2=O)C3(C)C |
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InChI Identifier | InChI=1S/C28H40O7/c1-13(2)24(31)34-12-17-10-18-20-19(26(20,7)8)9-16(6)27(22(18)30)11-15(5)23(28(27,33)21(17)29)35-25(32)14(3)4/h10-11,13-14,16,18-21,23,29,33H,9,12H2,1-8H3 |
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InChI Key | VCJSRQIINLBCDA-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
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- 1,2-diol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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