Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 22:35:29 UTC |
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Updated at | 2022-09-11 22:35:29 UTC |
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NP-MRD ID | NP0320755 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4s,8r,9r,11r,12r,13s,16r)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione |
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Description | (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]Nonadecane-2,18-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,4s,8r,9r,11r,12r,13s,16r)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione is found in Isodon serra. Based on a literature review very few articles have been published on (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]Nonadecane-2,18-dione. |
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Structure | CO[C@@H]1O[C@@H](O)[C@H]2[C@]11[C@H](CCC2(C)C)OC(=O)[C@@]23C[C@@H](CC[C@@H]12)C(=C)C3=O InChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h11-14,16,18,23H,1,5-9H2,2-4H3/t11-,12-,13+,14-,16-,18-,20+,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H28O6 |
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Average Mass | 376.4490 Da |
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Monoisotopic Mass | 376.18859 Da |
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IUPAC Name | (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione |
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Traditional Name | (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1O[C@@H](O)[C@H]2[C@]11[C@H](CCC2(C)C)OC(=O)[C@@]23C[C@@H](CC[C@@H]12)C(=C)C3=O |
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InChI Identifier | InChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h11-14,16,18,23H,1,5-9H2,2-4H3/t11-,12-,13+,14-,16-,18-,20+,21+/m1/s1 |
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InChI Key | ZOWUCBLBJJSKFF-KAKPMPKCSA-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
- Oxane
- Oxolane
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aldehyde
- 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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