Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:43:51 UTC |
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Updated at | 2022-09-12 07:43:51 UTC |
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NP-MRD ID | NP0326298 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]octadecan-10-yl]methyl acetate |
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Description | [8-Hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]Octadecan-10-yl]methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. [8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]octadecan-10-yl]methyl acetate is found in Isodon eriocalyx. [8-Hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]Octadecan-10-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(C)CCC2OC(=O)C34CC(CC5OC(O)C1C2(CO)C35)C(=C)C4=O InChI=1S/C22H28O8/c1-10-12-6-13-15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,9-28-11(2)24)16(18(26)29-13)22(14,15)8-23/h12-16,18,23,26H,1,4-9H2,2-3H3 |
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Synonyms | Value | Source |
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[8-Hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1,.0,.0,]octadecan-10-yl]methyl acetic acid | Generator | [8-Hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]octadecan-10-yl]methyl acetic acid | Generator |
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Chemical Formula | C22H28O8 |
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Average Mass | 420.4580 Da |
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Monoisotopic Mass | 420.17842 Da |
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IUPAC Name | [8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]octadecan-10-yl]methyl acetate |
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Traditional Name | [8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.1¹,⁴.0⁶,¹⁶.0¹³,¹⁷]octadecan-10-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(C)CCC2OC(=O)C34CC(CC5OC(O)C1C2(CO)C35)C(=C)C4=O |
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InChI Identifier | InChI=1S/C22H28O8/c1-10-12-6-13-15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,9-28-11(2)24)16(18(26)29-13)22(14,15)8-23/h12-16,18,23,26H,1,4-9H2,2-3H3 |
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InChI Key | DESAYGPOWNGKKW-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Kaurane diterpenoid
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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