| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 00:19:53 UTC |
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| Updated at | 2022-09-06 00:19:53 UTC |
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| NP-MRD ID | NP0222479 |
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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'r,4'r,7'r,8's,12's,13's,14's,16'r)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-16'-yl 3-methylbutanoate |
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| Description | CHEMBL2043338 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14's,16'r)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-16'-yl 3-methylbutanoate is found in Dichotella gemmacea and Junceella juncea. Based on a literature review very few articles have been published on CHEMBL2043338. |
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| Structure | CC(C)CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@@H]2OC(C)=O)[C@@]11CO1 InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3/t16-,20-,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C31H43ClO12 |
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| Average Mass | 643.1200 Da |
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| Monoisotopic Mass | 642.24430 Da |
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| IUPAC Name | (1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate |
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| Traditional Name | (1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',12',14'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate |
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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(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@@H]2OC(C)=O)[C@@]11CO1 |
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| InChI Identifier | InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3/t16-,20-,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1 |
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| InChI Key | BPTIHLAEBKDNDC-BXMDPOMVSA-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
- Briarane diterpenoid
- Pentacarboxylic acid or derivatives
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Oxirane
- Ether
- Organochloride
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- 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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