| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 14:31:25 UTC |
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| Updated at | 2022-09-03 14:31:25 UTC |
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| NP-MRD ID | NP0176798 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1's,2r,2's,3's,4'r,7's,12's,13'r,14's,16'r)-2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-14'-yl 3-methylbutanoate |
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| Description | (1'S,2R,2'S,3'S,4'R,7'S,12'S,13'R,14'S,16'R)-2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1's,2r,2's,3's,4'r,7's,12's,13'r,14's,16'r)-2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-14'-yl 3-methylbutanoate is found in Junceella juncea. Based on a literature review very few articles have been published on (1'S,2R,2'S,3'S,4'R,7'S,12'S,13'R,14'S,16'R)-2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate. |
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| Structure | CC(C)CC(=O)O[C@@H]1C[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3C=C(COC(C)=O)C=C[C@@H]2OC(C)=O)[C@@]11CO1 InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1's,2R,2's,3's,4'r,7's,12's,13'r,14's,16'r)-2',12'-Bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoic acid | Generator |
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| Chemical Formula | C36H50O14 |
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| Average Mass | 706.7820 Da |
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| Monoisotopic Mass | 706.32006 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)O[C@@H]1C[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3C=C(COC(C)=O)C=C[C@@H]2OC(C)=O)[C@@]11CO1 |
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| InChI Identifier | InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1 |
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| InChI Key | LQYPQXKGPDRUES-UANRFHHSSA-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
- Hexacarboxylic acid or derivatives
- Briarane diterpenoid
- Fatty acid ester
- Fatty acyl
- Gamma butyrolactone
- Tertiary alcohol
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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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