Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 22:41:01 UTC |
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Updated at | 2022-04-28 22:41:01 UTC |
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NP-MRD ID | NP0077552 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Casearin T |
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Description | (1S,3R,5R,6aS,7R,8S,9R,10S,10aS)-1,3,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl butanoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (+)-Casearin T is found in Casearia sylvestris. Based on a literature review very few articles have been published on (1S,3R,5R,6aS,7R,8S,9R,10S,10aS)-1,3,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl butanoate. |
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Structure | CCCC(=O)O[C@@H]1[C@@H](C)[C@](C)(C\C=C(\C)C=C)[C@@H]2C[C@@H](OC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]23[C@@H]1OC(C)=O InChI=1S/C31H44O10/c1-10-12-25(35)40-26-18(4)30(8,14-13-17(3)11-2)24-16-22(36-9)15-23-28(38-20(6)33)41-29(39-21(7)34)31(23,24)27(26)37-19(5)32/h11,13,15,18,22,24,26-29H,2,10,12,14,16H2,1,3-9H3/b17-13-/t18-,22+,24+,26-,27-,28+,29-,30+,31-/m1/s1 |
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Synonyms | Value | Source |
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(1S,3R,5R,6AS,7R,8S,9R,10S,10as)-1,3,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl butanoic acid | Generator |
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Chemical Formula | C31H44O10 |
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Average Mass | 576.6830 Da |
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Monoisotopic Mass | 576.29345 Da |
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IUPAC Name | (1S,3R,5R,6aS,7R,8S,9R,10S,10aS)-1,3,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate |
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Traditional Name | (1S,3R,5R,6aS,7R,8S,9R,10S,10aS)-1,3,10-tris(acetyloxy)-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-9-yl butanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)O[C@@H]1[C@@H](C)[C@](C)(C\C=C(\C)C=C)[C@@H]2C[C@@H](OC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]23[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C31H44O10/c1-10-12-25(35)40-26-18(4)30(8,14-13-17(3)11-2)24-16-22(36-9)15-23-28(38-20(6)33)41-29(39-21(7)34)31(23,24)27(26)37-19(5)32/h11,13,15,18,22,24,26-29H,2,10,12,14,16H2,1,3-9H3/b17-13-/t18-,22+,24+,26-,27-,28+,29-,30+,31-/m1/s1 |
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InChI Key | WJFSBKDDKDZRMR-QNYVERSXSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Tetracarboxylic acid or derivatives
- Naphthofuran
- Fatty acid ester
- Fatty acyl
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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