Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:18:03 UTC |
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Updated at | 2022-09-04 17:18:03 UTC |
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NP-MRD ID | NP0198789 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1's,4r,6's,8r,9s,9'r)-4-methyl-10'-methylidene-3',6,10-trioxaspiro[tricyclo[5.2.1.0⁴,⁸]decane-9,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-2',11'-dione |
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Description | Sculponeatin J belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1's,4r,6's,8r,9s,9'r)-4-methyl-10'-methylidene-3',6,10-trioxaspiro[tricyclo[5.2.1.0⁴,⁸]decane-9,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-2',11'-dione is found in Isodon rubescens and Isodon sculponeatus. It was first documented in 2003 (PMID: 14575445). Based on a literature review a significant number of articles have been published on sculponeatin J (PMID: 24418655) (PMID: 36070501) (PMID: 36070500) (PMID: 36070964). |
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Structure | C[C@@]12COC3OC(CC1)[C@]1(COC(=O)[C@@]45C[C@@H](CC[C@@H]14)C(=C)C5=O)[C@@H]23 InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13?,14-,16?,18+,19+,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O5 |
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Average Mass | 344.4070 Da |
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Monoisotopic Mass | 344.16237 Da |
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IUPAC Name | (1'S,4R,6'S,8R,9S,9'R)-4-methyl-10'-methylidene-3',6,10-trioxaspiro[tricyclo[5.2.1.0^{4,8}]decane-9,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione |
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Traditional Name | (1'S,4R,6'S,8R,9S,9'R)-4-methyl-10'-methylidene-3',6,10-trioxaspiro[tricyclo[5.2.1.0^{4,8}]decane-9,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12COC3OC(CC1)[C@]1(COC(=O)[C@@]45C[C@@H](CC[C@@H]14)C(=C)C5=O)[C@@H]23 |
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InChI Identifier | InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13?,14-,16?,18+,19+,20-/m1/s1 |
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InChI Key | VGHUWBCJSRMGIQ-MORZHRHFSA-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
- Furofuran
- Delta valerolactone
- Delta_valerolactone
- Oxepane
- Oxane
- Oxolane
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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