Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:15:56 UTC |
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Updated at | 2022-09-10 00:15:56 UTC |
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NP-MRD ID | NP0292642 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,5s,6s,7r,10r,11s,15r,18r)-5-acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0¹,¹¹.0²,⁷.0⁷,¹⁸]octadecan-8-one |
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Description | (1R,2R,5S,6S,7R,10R,11S,15R,18R)-5-acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0¹,¹¹.0²,⁷.0⁷,¹⁸]Octadecan-8-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,2r,5s,6s,7r,10r,11s,15r,18r)-5-acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0¹,¹¹.0²,⁷.0⁷,¹⁸]octadecan-8-one is found in Isodon rubescens. Based on a literature review very few articles have been published on (1R,2R,5S,6S,7R,10R,11S,15R,18R)-5-acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0¹,¹¹.0²,⁷.0⁷,¹⁸]Octadecan-8-one. |
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Structure | CC(=O)[C@H]1CC[C@H]2[C@]3([C@H]1O)C(=O)O[C@@H]1[C@H]4C(C)(C)CC[C@@H](O)[C@]24CO[C@]31O InChI=1S/C20H28O7/c1-9(21)10-4-5-11-18-8-26-20(25)15(27-16(24)19(11,20)14(10)23)13(18)17(2,3)7-6-12(18)22/h10-15,22-23,25H,4-8H2,1-3H3/t10-,11-,12-,13+,14+,15-,18+,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O7 |
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Average Mass | 380.4370 Da |
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Monoisotopic Mass | 380.18350 Da |
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IUPAC Name | (1R,2R,5S,6S,7R,10R,11S,15R,18R)-5-acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0^{1,11}.0^{2,7}.0^{7,18}]octadecan-8-one |
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Traditional Name | (1R,2R,5S,6S,7R,10R,11S,15R,18R)-5-acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0^{1,11}.0^{2,7}.0^{7,18}]octadecan-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)[C@H]1CC[C@H]2[C@]3([C@H]1O)C(=O)O[C@@H]1[C@H]4C(C)(C)CC[C@@H](O)[C@]24CO[C@]31O |
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InChI Identifier | InChI=1S/C20H28O7/c1-9(21)10-4-5-11-18-8-26-20(25)15(27-16(24)19(11,20)14(10)23)13(18)17(2,3)7-6-12(18)22/h10-15,22-23,25H,4-8H2,1-3H3/t10-,11-,12-,13+,14+,15-,18+,19+,20+/m1/s1 |
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InChI Key | GYOGRQYLXXCRLH-IBFSYLBISA-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
- Furopyran
- Caprolactone
- Oxepane
- Pyran
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Furan
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Hemiacetal
- Ketone
- Lactone
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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